3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid

C14H11FO3S — CID 71089344

IUPAC3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2ccc(O)cc2)c(F)c1
InChIInChI=1S/C14H11FO3S/c15-13-7-9(14(17)18)1-2-10(13)8-19-12-5-3-11(16)4-6-12/h1-7,16H,8H2,(H,17,18)
InChIKeyQQOXKPDCWDURMD-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.52
Rot. Bonds4

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

3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid (PubChem CID 71089344) has the molecular formula C14H11FO3S and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
PubChem CID71089344
Molecular FormulaC14H11FO3S
Molecular Weight278.30 g/mol
Exact Mass278.04
IUPAC Name3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2ccc(O)cc2)c(F)c1
InChIInChI=1S/C14H11FO3S/c15-13-7-9(14(17)18)1-2-10(13)8-19-12-5-3-11(16)4-6-12/h1-7,16H,8H2,(H,17,18)
InChIKeyQQOXKPDCWDURMD-UHFFFAOYSA-N
XLogP3.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 54948936
3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102765703
3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102670294
3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid
CID 86714355
2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 54911360
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid
CID 55179254
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
4-chloro-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91656407
3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452050
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid (CID 71089344) is 3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2ccc(O)cc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid?
The InChIKey is QQOXKPDCWDURMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO3S/c15-13-7-9(14(17)18)1-2-10(13)8-19-12-5-3-11(16)4-6-12/h1-7,16H,8H2,(H,17,18).
What are the key properties of 3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid?
3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid has a molecular weight of 278.30 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 71089344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).