3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid

C14H12O5S — CID 154157904

IUPAC3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)c2cccc(CO)c2)c1
InChIInChI=1S/C14H12O5S/c15-9-10-3-1-5-12(7-10)20(18,19)13-6-2-4-11(8-13)14(16)17/h1-8,15H,9H2,(H,16,17)
InChIKeyZEKWQHAKBNWGOK-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.71
Rot. Bonds4

About 3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid

3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid (PubChem CID 154157904) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid
PubChem CID154157904
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Name3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)c2cccc(CO)c2)c1
InChIInChI=1S/C14H12O5S/c15-9-10-3-1-5-12(7-10)20(18,19)13-6-2-4-11(8-13)14(16)17/h1-8,15H,9H2,(H,16,17)
InChIKeyZEKWQHAKBNWGOK-UHFFFAOYSA-N
XLogP1.71
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 87378552
CID 87378552
3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile
CID 68571468
4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide
CID 21141008
3-(hydroxymethyl)benzenesulfonamide
CID 23133799
sodium;hydride;3-sulfobenzoic acid
CID 172995778
potassium;hydride;3-sulfobenzoic acid
CID 172995739
CID 159629695
CID 159629695
benzoic acid;phenylmethanol
CID 175191007
3-chlorosulfonylbenzoic acid;hydrochloride
CID 87060062
CID 175726263
CID 175726263
3-(hydroxysulfamoyl)benzoic acid
CID 10727486
[3-(tert-butylsulfonimidoyl)phenyl]methanol
CID 177053209

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid?
The IUPAC name of 3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid (CID 154157904) is 3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid?
The canonical SMILES for 3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)c2cccc(CO)c2)c1.
What is the InChIKey of 3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid?
The InChIKey is ZEKWQHAKBNWGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S/c15-9-10-3-1-5-12(7-10)20(18,19)13-6-2-4-11(8-13)14(16)17/h1-8,15H,9H2,(H,16,17).
What are the key properties of 3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid?
3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid has a molecular weight of 292.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid is sourced from PubChem (CID 154157904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).