2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid

C13H12O4S — CID 18364680

IUPAC2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2ccccc2O)c1
InChIInChI=1S/C13H12O4S/c1-9-6-7-13(18(15,16)17)11(8-9)10-4-2-3-5-12(10)14/h2-8,14H,1H3,(H,15,16,17)
InChIKeyJDIKJYHBZCNCNX-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.61
Rot. Bonds2

About 2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid

2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid (PubChem CID 18364680) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid
PubChem CID18364680
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2ccccc2O)c1
InChIInChI=1S/C13H12O4S/c1-9-6-7-13(18(15,16)17)11(8-9)10-4-2-3-5-12(10)14/h2-8,14H,1H3,(H,15,16,17)
InChIKeyJDIKJYHBZCNCNX-UHFFFAOYSA-N
XLogP2.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid (CID 18364680) is 2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(-c2ccccc2O)c1.
What is the InChIKey of 2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid?
The InChIKey is JDIKJYHBZCNCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-9-6-7-13(18(15,16)17)11(8-9)10-4-2-3-5-12(10)14/h2-8,14H,1H3,(H,15,16,17).
What are the key properties of 2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid?
2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid has a molecular weight of 264.30 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 18364680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).