2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid

C13H10O8S — CID 22357386

IUPAC2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid
SMILESO=C(c1ccccc1)c1c(O)c(O)c(O)c(O)c1S(=O)(=O)O
InChIInChI=1S/C13H10O8S/c14-8(6-4-2-1-3-5-6)7-9(15)10(16)11(17)12(18)13(7)22(19,20)21/h1-5,15-18H,(H,19,20,21)
InChIKeyPXMXHRIOJBEUBR-UHFFFAOYSA-N
MW326.28 g/mol
LogP0.99
Rot. Bonds3

About 2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid

2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid (PubChem CID 22357386) has the molecular formula C13H10O8S and a molecular weight of 326.28 g/mol. Its IUPAC name is 2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid.

Molecular Properties

Compound Name2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid
PubChem CID22357386
Molecular FormulaC13H10O8S
Molecular Weight326.28 g/mol
Exact Mass326.01
IUPAC Name2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid
SMILESO=C(c1ccccc1)c1c(O)c(O)c(O)c(O)c1S(=O)(=O)O
InChIInChI=1S/C13H10O8S/c14-8(6-4-2-1-3-5-6)7-9(15)10(16)11(17)12(18)13(7)22(19,20)21/h1-5,15-18H,(H,19,20,21)
InChIKeyPXMXHRIOJBEUBR-UHFFFAOYSA-N
XLogP0.99
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid
CID 154002807
3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid
CID 88705852
phenyl-(2,3,4-trihydroxy-5,6-diphenylphenyl)methanone
CID 172846091
diphenylmethanone
CID 3102
3-benzoyl-4,5-dihydroxybenzenesulfonic acid
CID 174382159
(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone
CID 150802254
2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid
CID 118268529
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
(2-hydroxy-3,4,5,6-tetramethylphenyl)-phenylmethanone
CID 174405898

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid?
The IUPAC name of 2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid (CID 22357386) is 2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid.
What is the SMILES notation for 2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid?
The canonical SMILES for 2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid is O=C(c1ccccc1)c1c(O)c(O)c(O)c(O)c1S(=O)(=O)O.
What is the InChIKey of 2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid?
The InChIKey is PXMXHRIOJBEUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O8S/c14-8(6-4-2-1-3-5-6)7-9(15)10(16)11(17)12(18)13(7)22(19,20)21/h1-5,15-18H,(H,19,20,21).
What are the key properties of 2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid?
2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid has a molecular weight of 326.28 g/mol, XLogP of 0.99, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid is sourced from PubChem (CID 22357386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).