5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid

C14H12O6S — CID 19988

IUPAC5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
SMILESCOc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
InChIKeyCXVGEDCSTKKODG-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.88
Rot. Bonds4

About 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid

5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid (PubChem CID 19988) has the molecular formula C14H12O6S and a molecular weight of 308.31 g/mol. Its IUPAC name is 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
PubChem CID19988
Molecular FormulaC14H12O6S
Molecular Weight308.31 g/mol
Exact Mass308.04
IUPAC Name5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
SMILESCOc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
InChIKeyCXVGEDCSTKKODG-UHFFFAOYSA-N
XLogP1.88
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonyl chloride
CID 19995129
4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid
CID 20829569
sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
CID 18798261
5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid
CID 54230664
disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid
CID 173197919
3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid
CID 57046670
(2-hydroxy-5-methoxy-4-methylphenyl)-phenylmethanone;methane
CID 175255493
[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone
CID 139830440
4-hydroxy-6-methoxybenzene-1,3-disulfonic acid
CID 14197010
4-benzamido-2,5-dimethoxybenzenesulfonic acid
CID 102438408
but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone
CID 70542201

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid?
The IUPAC name of 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid (CID 19988) is 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid?
The canonical SMILES for 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid is COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O.
What is the InChIKey of 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid?
The InChIKey is CXVGEDCSTKKODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19).
What are the key properties of 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid?
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid has a molecular weight of 308.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 19988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).