4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid

C14H10F2O2S — CID 63098399

IUPAC4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CSc2ccccc2F)c1
InChIInChI=1S/C14H10F2O2S/c15-11-6-5-9(14(17)18)7-10(11)8-19-13-4-2-1-3-12(13)16/h1-7H,8H2,(H,17,18)
InChIKeyXMAMWIVJWLLPHL-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.96
Rot. Bonds4

About 4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid

4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid (PubChem CID 63098399) has the molecular formula C14H10F2O2S and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
PubChem CID63098399
Molecular FormulaC14H10F2O2S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CSc2ccccc2F)c1
InChIInChI=1S/C14H10F2O2S/c15-11-6-5-9(14(17)18)7-10(11)8-19-13-4-2-1-3-12(13)16/h1-7H,8H2,(H,17,18)
InChIKeyXMAMWIVJWLLPHL-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072
3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452017
4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555186
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
4-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzohydrazide
CID 107459185
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid
CID 107452024
3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43131920

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid (CID 63098399) is 4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(F)c(CSc2ccccc2F)c1.
What is the InChIKey of 4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid?
The InChIKey is XMAMWIVJWLLPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O2S/c15-11-6-5-9(14(17)18)7-10(11)8-19-13-4-2-1-3-12(13)16/h1-7H,8H2,(H,17,18).
What are the key properties of 4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid?
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid has a molecular weight of 280.30 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 63098399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).