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

C28H24O12S2 — CID 87073687

IUPAC5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
SMILESCOc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O.COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/2C14H12O6S/c2*1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2*2-8,15H,1H3,(H,17,18,19)
InChIKeyWOGOBIJHVNLNJT-UHFFFAOYSA-N
MW616.62 g/mol
LogP3.76
Rot. Bonds8

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

5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid (PubChem CID 87073687) has the molecular formula C28H24O12S2 and a molecular weight of 616.62 g/mol. Its IUPAC name is 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
PubChem CID87073687
Molecular FormulaC28H24O12S2
Molecular Weight616.62 g/mol
Exact Mass616.07
IUPAC Name5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
SMILESCOc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O.COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/2C14H12O6S/c2*1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2*2-8,15H,1H3,(H,17,18,19)
InChIKeyWOGOBIJHVNLNJT-UHFFFAOYSA-N
XLogP3.76
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.62
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 19988
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 87073687) 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.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 WOGOBIJHVNLNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12O6S/c2*1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2*2-8,15H,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 616.62 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 87073687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).