4-tert-butylbenzene-1-sulfonic acid

• ChemBase ID: 5087
• Molecular Formular: C10H14O3S
• Molecular Mass: 214.28136
• Monoisotopic Mass: 214.06636531
• SMILES: CC(C)(C)c1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)O)(C)C
• InChI: InChI=1S/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)
• InChIKey: LZQMCUIWYRQLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylbenzene-1-sulfonic acid
• IUPAC Traditional name: 4-tert-butylbenzenesulfonic acid
• Synonyms: 4-TERT-BUTYLBENZENESULFONIC ACID

Database IDs

• PubChem SID: 99443911; 160968518
• PubChem CID: 324690

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.7642077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3228156
• LogD (pH = 7.4): 0.32281008
• Log P: 2.6992087
• Molar Refractivity: 55.3464 cm^3
• Polarizability: 22.199312 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.0
• LOG S: -2.92
• Solubility (Water): 2.60e-01 g/l

DETAILS

DrugBank - DB07440

Drug information: experimental