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Also known as: 2136287-65-3, 3,4-difluoro-2-((phenylthio)methyl)benzoicacid, 3,4-difluoro-2-[(phenylthio)methyl]benzoic acid, Schembl20924693, Wlz3560, Mfcd31706270
Molecular Formula
C14H10F2O2S
Molecular Weight
280.29  g/mol
InChI Key
YLPPWUHTBLHWOM-UHFFFAOYSA-N

CAS 2136287-65-3
1 2D Structure

CAS 2136287-65-3

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 Weight 280.29 g/mol
Molecular Formula C14H10F2O2S
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area62.6
Heavy Atom Count19
Formal Charge0
Complexity308
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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