4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid

C14H12O6S — CID 101277642

IUPAC4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid
SMILESCOc1ccc(C(=O)c2ccc(S(=O)(=O)O)cc2)c(O)c1
InChIInChI=1S/C14H12O6S/c1-20-10-4-7-12(13(15)8-10)14(16)9-2-5-11(6-3-9)21(17,18)19/h2-8,15H,1H3,(H,17,18,19)
InChIKeyZCVNPBQMLVYKDB-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.88
Rot. Bonds4

About 4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid

4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid (PubChem CID 101277642) has the molecular formula C14H12O6S and a molecular weight of 308.31 g/mol. Its IUPAC name is 4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid
PubChem CID101277642
Molecular FormulaC14H12O6S
Molecular Weight308.31 g/mol
Exact Mass308.04
IUPAC Name4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid
SMILESCOc1ccc(C(=O)c2ccc(S(=O)(=O)O)cc2)c(O)c1
InChIInChI=1S/C14H12O6S/c1-20-10-4-7-12(13(15)8-10)14(16)9-2-5-11(6-3-9)21(17,18)19/h2-8,15H,1H3,(H,17,18,19)
InChIKeyZCVNPBQMLVYKDB-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

4-(2-hydroxy-4-methoxybenzoyl)benzoic acid
CID 22162022
CID 172864174
CID 172864174
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
CID 175499515
CID 175499515
(2-hydroxy-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 14241911
(2-hydroxy-4-methoxyphenyl)-(4-phenylphenyl)methanone
CID 13466519
(2-hydroxy-4-methoxyphenyl)-oxomethanesulfonic acid
CID 141261385
formaldehyde;bis((2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone);bis((2-hydroxy-4-methoxyphenyl)-phenylmethanone)
CID 158936805
2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid
CID 23208531
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid
CID 173197919
2-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]acetaldehyde
CID 54363889

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid?
The IUPAC name of 4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid (CID 101277642) is 4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid.
What is the SMILES notation for 4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid?
The canonical SMILES for 4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid is COc1ccc(C(=O)c2ccc(S(=O)(=O)O)cc2)c(O)c1.
What is the InChIKey of 4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid?
The InChIKey is ZCVNPBQMLVYKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6S/c1-20-10-4-7-12(13(15)8-10)14(16)9-2-5-11(6-3-9)21(17,18)19/h2-8,15H,1H3,(H,17,18,19).
What are the key properties of 4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid?
4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic 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 4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid is sourced from PubChem (CID 101277642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).