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

C14H11FO4S — CID 86714355

IUPAC3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)c2ccc(O)cc2)c(F)c1
InChIInChI=1S/C14H11FO4S/c15-13-7-9(14(17)18)1-2-10(13)8-20(19)12-5-3-11(16)4-6-12/h1-7,16H,8H2,(H,17,18)
InChIKeyADYXEBYNPPQJAS-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.54
Rot. Bonds4

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

3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid (PubChem CID 86714355) has the molecular formula C14H11FO4S and a molecular weight of 294.30 g/mol. Its IUPAC name is 3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid
PubChem CID86714355
Molecular FormulaC14H11FO4S
Molecular Weight294.30 g/mol
Exact Mass294.04
IUPAC Name3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)c2ccc(O)cc2)c(F)c1
InChIInChI=1S/C14H11FO4S/c15-13-7-9(14(17)18)1-2-10(13)8-20(19)12-5-3-11(16)4-6-12/h1-7,16H,8H2,(H,17,18)
InChIKeyADYXEBYNPPQJAS-UHFFFAOYSA-N
XLogP2.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453528
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 60709209
3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 71089344
4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide
CID 81192566
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64927201
4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide
CID 81201890
4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid
CID 107885639
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453506
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
4-[(2-methylphenyl)methylsulfinyl]benzoic acid
CID 60709126

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid (CID 86714355) is 3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)c2ccc(O)cc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid?
The InChIKey is ADYXEBYNPPQJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO4S/c15-13-7-9(14(17)18)1-2-10(13)8-20(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)sulfinylmethyl]benzoic acid?
3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid has a molecular weight of 294.30 g/mol, XLogP of 2.54, 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)sulfinylmethyl]benzoic acid is sourced from PubChem (CID 86714355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).