4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid

C14H11FO4S2 — CID 80549528

IUPAC4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
SMILESCS(=O)(=O)c1ccc(Sc2cc(C(=O)O)ccc2F)cc1
InChIInChI=1S/C14H11FO4S2/c1-21(18,19)11-5-3-10(4-6-11)20-13-8-9(14(16)17)2-7-12(13)15/h2-8H,1H3,(H,16,17)
InChIKeyULZQLULFGVQGIZ-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.08
Rot. Bonds4

About 4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid

4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid (PubChem CID 80549528) has the molecular formula C14H11FO4S2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
PubChem CID80549528
Molecular FormulaC14H11FO4S2
Molecular Weight326.37 g/mol
Exact Mass326.01
IUPAC Name4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
SMILESCS(=O)(=O)c1ccc(Sc2cc(C(=O)O)ccc2F)cc1
InChIInChI=1S/C14H11FO4S2/c1-21(18,19)11-5-3-10(4-6-11)20-13-8-9(14(16)17)2-7-12(13)15/h2-8H,1H3,(H,16,17)
InChIKeyULZQLULFGVQGIZ-UHFFFAOYSA-N
XLogP3.08
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-pyridin-4-ylsulfanylbenzoic acid
CID 80557233
3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid
CID 63515078
(1R)-1-[3-fluoro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanol
CID 78951660
1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
CID 63237959
4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid
CID 80549109
(3,4-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262866
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid
CID 80548999
4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid
CID 166794031
1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
CID 82954030
2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
CID 115547632
4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene
CID 51285177
2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
CID 63818539

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid (CID 80549528) is 4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid is CS(=O)(=O)c1ccc(Sc2cc(C(=O)O)ccc2F)cc1.
What is the InChIKey of 4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid?
The InChIKey is ULZQLULFGVQGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO4S2/c1-21(18,19)11-5-3-10(4-6-11)20-13-8-9(14(16)17)2-7-12(13)15/h2-8H,1H3,(H,16,17).
What are the key properties of 4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid?
4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid has a molecular weight of 326.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 80549528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).