2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid

C15H14O5S — CID 18949685

IUPAC2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid
SMILESCc1cc(C(=O)c2ccccc2S(=O)(=O)O)c(C)cc1O
InChIInChI=1S/C15H14O5S/c1-9-8-13(16)10(2)7-12(9)15(17)11-5-3-4-6-14(11)21(18,19)20/h3-8,16H,1-2H3,(H,18,19,20)
InChIKeyPTPGCWGSNXHJGC-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.49
Rot. Bonds3

About 2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid

2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid (PubChem CID 18949685) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid
PubChem CID18949685
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid
SMILESCc1cc(C(=O)c2ccccc2S(=O)(=O)O)c(C)cc1O
InChIInChI=1S/C15H14O5S/c1-9-8-13(16)10(2)7-12(9)15(17)11-5-3-4-6-14(11)21(18,19)20/h3-8,16H,1-2H3,(H,18,19,20)
InChIKeyPTPGCWGSNXHJGC-UHFFFAOYSA-N
XLogP2.49
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
CID 5048592
(E)-3-(4-hydroxy-2,5-dimethylphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 156783240
2-[(4-Hydroxy-3-methylphenyl)(3-methyl-4-oxocyclohexa-2,5-dienylidene)methyl]b enzenesulfonic acid
CID 6537137
2-{[4-Hydroxy-2-methyl-5-(methylethyl)phenyl][2-methyl-5-(methylethyl)-4-oxocy clohexa-2,5-dienylidene]methyl}benzenesulfonic acid
CID 5833798
2-Naphthalenecarboxylic acid, 3-hydroxy-7-sulfo-
CID 220302
3-Hydroxy-5-sulpho-2-naphthoic acid
CID 66585
[2-(2-Hydroxy-5-prop-2-enoylphenyl)-4-propanoylphenyl] hydrogen sulfate
CID 145991285
Xylenolblau
CID 5969991
Alizarin-5-sulfonic Acid
CID 14009261
2-[(4-Hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
CID 625572
xylenol blue sodium salt
CID 5989598
1-(4-Hydroxy-2,3,5,6-tetramethylphenyl)-2-phenylethanedione
CID 10978915

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid?
The IUPAC name of 2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid (CID 18949685) is 2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid.
What is the SMILES notation for 2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid?
The canonical SMILES for 2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid is Cc1cc(C(=O)c2ccccc2S(=O)(=O)O)c(C)cc1O.
What is the InChIKey of 2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid?
The InChIKey is PTPGCWGSNXHJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-9-8-13(16)10(2)7-12(9)15(17)11-5-3-4-6-14(11)21(18,19)20/h3-8,16H,1-2H3,(H,18,19,20).
What are the key properties of 2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid?
2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid has a molecular weight of 306.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid is sourced from PubChem (CID 18949685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).