2-methyl-6-phenylbenzenesulfonic acid

C13H12O3S — CID 23031918

IUPAC2-methyl-6-phenylbenzenesulfonic acid
SMILESCc1cccc(-c2ccccc2)c1S(=O)(=O)O
InChIInChI=1S/C13H12O3S/c1-10-6-5-9-12(13(10)17(14,15)16)11-7-3-2-4-8-11/h2-9H,1H3,(H,14,15,16)
InChIKeyNWGPMTGCRGULKW-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.91
Rot. Bonds2

About 2-methyl-6-phenylbenzenesulfonic acid

2-methyl-6-phenylbenzenesulfonic acid (PubChem CID 23031918) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-methyl-6-phenylbenzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-6-phenylbenzenesulfonic acid
PubChem CID23031918
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name2-methyl-6-phenylbenzenesulfonic acid
SMILESCc1cccc(-c2ccccc2)c1S(=O)(=O)O
InChIInChI=1S/C13H12O3S/c1-10-6-5-9-12(13(10)17(14,15)16)11-7-3-2-4-8-11/h2-9H,1H3,(H,14,15,16)
InChIKeyNWGPMTGCRGULKW-UHFFFAOYSA-N
XLogP2.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-6-phenylbenzenesulfonic acid?
The IUPAC name of 2-methyl-6-phenylbenzenesulfonic acid (CID 23031918) is 2-methyl-6-phenylbenzenesulfonic acid.
What is the SMILES notation for 2-methyl-6-phenylbenzenesulfonic acid?
The canonical SMILES for 2-methyl-6-phenylbenzenesulfonic acid is Cc1cccc(-c2ccccc2)c1S(=O)(=O)O.
What is the InChIKey of 2-methyl-6-phenylbenzenesulfonic acid?
The InChIKey is NWGPMTGCRGULKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-10-6-5-9-12(13(10)17(14,15)16)11-7-3-2-4-8-11/h2-9H,1H3,(H,14,15,16).
What are the key properties of 2-methyl-6-phenylbenzenesulfonic acid?
2-methyl-6-phenylbenzenesulfonic acid has a molecular weight of 248.30 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-phenylbenzenesulfonic acid is sourced from PubChem (CID 23031918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).