4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid

C14H9ClF2O2S — CID 114790147

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(SCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C14H9ClF2O2S/c15-10-3-1-8(2-4-10)7-20-13-11(16)5-9(14(18)19)6-12(13)17/h1-6H,7H2,(H,18,19)
InChIKeyZWOLLAWRSVDMDF-UHFFFAOYSA-N
MW314.74 g/mol
LogP4.61
Rot. Bonds4

About 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid

4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid (PubChem CID 114790147) has the molecular formula C14H9ClF2O2S and a molecular weight of 314.74 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid
PubChem CID114790147
Molecular FormulaC14H9ClF2O2S
Molecular Weight314.74 g/mol
Exact Mass314.00
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(SCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C14H9ClF2O2S/c15-10-3-1-8(2-4-10)7-20-13-11(16)5-9(14(18)19)6-12(13)17/h1-6H,7H2,(H,18,19)
InChIKeyZWOLLAWRSVDMDF-UHFFFAOYSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide
CID 114790509
3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 63537880
1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine
CID 114792404
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
CID 114790124
3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452017
4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid
CID 63537040
(4-chlorophenyl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 139753747
4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61318430
4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555047
5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 82918314
4-[(3-chloro-4-fluorophenyl)methyl]benzoic acid
CID 116927199

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid (CID 114790147) is 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(SCc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid?
The InChIKey is ZWOLLAWRSVDMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2O2S/c15-10-3-1-8(2-4-10)7-20-13-11(16)5-9(14(18)19)6-12(13)17/h1-6H,7H2,(H,18,19).
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid?
4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid has a molecular weight of 314.74 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 114790147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).