The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser.
For the best experience on our site, be sure to turn on Javascript in your browser.
This is a demo store. No orders will be fulfilled.
We use cookies to keep things working smoothly and to improve your experience.
Choose what’s okay for you below. See our Cookie Policy .
Accept Cookies
2-[(3-Fluorobenzyl)sulfanyl]benzenecarboxylic acid - ≥95%, high purity , CAS No.385383-44-8
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Sulfanylbenzoic acids and derivatives - O-sulfanylbenzoic acids and derivatives
Direct Parent
O-sulfanylbenzoic acids
Alternative Parents
Benzoic acids Thiophenol ethers Benzoyl derivatives Fluorobenzenes Alkylarylthioethers Vinylogous thioesters Aryl fluorides Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
O-sulfanylbenzoic acid - Benzoic acid - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous thioester - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Thioether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
2-[(3-fluorophenyl)methylsulfanyl]benzoic acid
INCHI
InChI=1S/C14H11FO2S/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
UFCGYCLSSJSOLK-UHFFFAOYSA-N
Smiles
C1=CC=C(C(=C1)C(=O)O)SCC2=CC(=CC=C2)F
Isomeric SMILES
C1=CC=C(C(=C1)C(=O)O)SCC2=CC(=CC=C2)F
PubChem CID
2782977
Molecular Weight
262.3
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
183-186°
Molecular Weight
262.300 g/mol
XLogP3
3.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
262.046 Da
Monoisotopic Mass
262.046 Da
Topological Polar Surface Area
62.600 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
285.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Solution Calculators
Molarity Calculator
Determine the necessary mass, volume, or concentration for preparing a solution.
Dilution Calculator
Determine the dilution needed to prepare a stock solution.
Reconstitution Calculator
Shall we send you a message when we have discounts available?
Remind me later
Allow
Thank you! Please check your email inbox to confirm.
Oops! Notifications are disabled.
