1-(2-methylpropyl)-1H-1,3-benzodiazole-2-sulfonic acid

• ChemBase ID: 113427
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)S(=O)(=O)O
• Canonical SMILES: CC(Cn1c2ccccc2nc1S(=O)(=O)O)C
• InChI: InChI=1S/C11H14N2O3S/c1-8(2)7-13-10-6-4-3-5-9(10)12-11(13)17(14,15)16/h3-6,8H,7H2,1-2H3,(H,14,15,16)
• InChIKey: HAXCIDOKZMLZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-1H-1,3-benzodiazole-2-sulfonic acid
• IUPAC Traditional name: 1-(2-methylpropyl)-1,3-benzodiazole-2-sulfonic acid
• Synonyms: 1-Isobutyl-1H-benzimidazole-2-sulfonic acid

Database IDs

• MDL Number: MFCD02630563
• PubChem SID: 162097854
• PubChem CID: 2908258

CALCULATED PROPERTIES

• Acid pKa: -4.7293773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21554331
• LogD (pH = 7.4): 0.21623236
• Log P: -0.011861081
• Molar Refractivity: 63.7052 cm^3
• Polarizability: 26.53548 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.255

Product Information

• Purity: 95+%