1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-difluoro-2-(phenylsulfanylmethyl)benzoic acid

2.1.2 InChI

InChI=1S/C14H10F2O2S/c15-12-7-6-10(14(17)18)11(13(12)16)8-19-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)

2.1.3 InChI Key

YLPPWUHTBLHWOM-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2136287-65-3

2. 3,4-difluoro-2-((phenylthio)methyl)benzoicacid

3. 3,4-difluoro-2-[(phenylthio)methyl]benzoic Acid

4. Schembl20924693

5. Wlz3560

6. Mfcd31706270

7. Akos037651080

8. Cs-15829

9. Sy347284

10. Db-394117

11. Cs-0047622

12. D72892

13. 3,4-difluoro-2-(phenylsulfanylmethyl)benzoic Acid

14. 3,4-difluoro-2-[(phenylsulfanyl)methyl]benzoic Acid

2.3 Create Date

2018-04-09

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₀F₂O₂S
Molecular Weight	280.29 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	62.6
Heavy Atom Count	19
Formal Charge	0
Complexity	308
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 2136287-65-3