3-benzoyl-4,5-dihydroxybenzenesulfonic acid

C13H10O6S — CID 174382159

IUPAC3-benzoyl-4,5-dihydroxybenzenesulfonic acid
SMILESO=C(c1ccccc1)c1cc(S(=O)(=O)O)cc(O)c1O
InChIInChI=1S/C13H10O6S/c14-11-7-9(20(17,18)19)6-10(13(11)16)12(15)8-4-2-1-3-5-8/h1-7,14,16H,(H,17,18,19)
InChIKeyOXNZHBHFIZMJFY-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.58
Rot. Bonds3

About 3-benzoyl-4,5-dihydroxybenzenesulfonic acid

3-benzoyl-4,5-dihydroxybenzenesulfonic acid (PubChem CID 174382159) has the molecular formula C13H10O6S and a molecular weight of 294.28 g/mol. Its IUPAC name is 3-benzoyl-4,5-dihydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-benzoyl-4,5-dihydroxybenzenesulfonic acid
PubChem CID174382159
Molecular FormulaC13H10O6S
Molecular Weight294.28 g/mol
Exact Mass294.02
IUPAC Name3-benzoyl-4,5-dihydroxybenzenesulfonic acid
SMILESO=C(c1ccccc1)c1cc(S(=O)(=O)O)cc(O)c1O
InChIInChI=1S/C13H10O6S/c14-11-7-9(20(17,18)19)6-10(13(11)16)12(15)8-4-2-1-3-5-8/h1-7,14,16H,(H,17,18,19)
InChIKeyOXNZHBHFIZMJFY-UHFFFAOYSA-N
XLogP1.58
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trihydroxybenzenesulfonic acid
CID 15787789
3-benzoyl-4-hydroxybenzenesulfonyl chloride
CID 175061802
(1,4-dihydroxynaphthalen-2-yl)-phenylmethanone
CID 11277063
(2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol
CID 68741991
4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone
CID 19894441
4-sulfophthalic acid;trihydrochloride
CID 173375578
CID 87378552
CID 87378552
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
CID 173341839
CID 173341839
CID 87284936
CID 87284936

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-4,5-dihydroxybenzenesulfonic acid?
The IUPAC name of 3-benzoyl-4,5-dihydroxybenzenesulfonic acid (CID 174382159) is 3-benzoyl-4,5-dihydroxybenzenesulfonic acid.
What is the SMILES notation for 3-benzoyl-4,5-dihydroxybenzenesulfonic acid?
The canonical SMILES for 3-benzoyl-4,5-dihydroxybenzenesulfonic acid is O=C(c1ccccc1)c1cc(S(=O)(=O)O)cc(O)c1O.
What is the InChIKey of 3-benzoyl-4,5-dihydroxybenzenesulfonic acid?
The InChIKey is OXNZHBHFIZMJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O6S/c14-11-7-9(20(17,18)19)6-10(13(11)16)12(15)8-4-2-1-3-5-8/h1-7,14,16H,(H,17,18,19).
What are the key properties of 3-benzoyl-4,5-dihydroxybenzenesulfonic acid?
3-benzoyl-4,5-dihydroxybenzenesulfonic acid has a molecular weight of 294.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-4,5-dihydroxybenzenesulfonic acid is sourced from PubChem (CID 174382159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).