3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid

C14H9ClF2O2S — CID 102670294

IUPAC3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C14H9ClF2O2S/c15-11-5-8(14(18)19)1-2-9(11)7-20-10-3-4-12(16)13(17)6-10/h1-6H,7H2,(H,18,19)
InChIKeyILFAQMWNHHXVJM-UHFFFAOYSA-N
MW314.74 g/mol
LogP4.61
Rot. Bonds4

About 3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid

3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid (PubChem CID 102670294) has the molecular formula C14H9ClF2O2S and a molecular weight of 314.74 g/mol. Its IUPAC name is 3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
PubChem CID102670294
Molecular FormulaC14H9ClF2O2S
Molecular Weight314.74 g/mol
Exact Mass314.00
IUPAC Name3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C14H9ClF2O2S/c15-11-5-8(14(18)19)1-2-9(11)7-20-10-3-4-12(16)13(17)6-10/h1-6H,7H2,(H,18,19)
InChIKeyILFAQMWNHHXVJM-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

3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102765703
3-chloro-4-[(3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 102670308
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056
4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene
CID 91657414
3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 71089344
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
4-[(2,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 54948936
3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452017
3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452050
3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 102670334
5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 116518727
5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 113371653

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid (CID 102670294) is 3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2ccc(F)c(F)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid?
The InChIKey is ILFAQMWNHHXVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2O2S/c15-11-5-8(14(18)19)1-2-9(11)7-20-10-3-4-12(16)13(17)6-10/h1-6H,7H2,(H,18,19).
What are the key properties of 3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid?
3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic 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 3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 102670294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).