1-pentyl-1H-1,3-benzodiazole-2-sulfonic acid

• ChemBase ID: 61372
• Molecular Formular: C12H16N2O3S
• Molecular Mass: 268.33204
• Monoisotopic Mass: 268.08816338
• SMILES: c1(S(=O)(=O)O)nc2c(n1CCCCC)cccc2
• Canonical SMILES: CCCCCn1c2ccccc2nc1S(=O)(=O)O
• InChI: InChI=1S/C12H16N2O3S/c1-2-3-6-9-14-11-8-5-4-7-10(11)13-12(14)18(15,16)17/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,16,17)
• InChIKey: NSLTXAOZHMNKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-pentyl-1H-1,3-benzodiazole-2-sulfonic acid
• IUPAC Traditional name: 1-pentyl-1,3-benzodiazole-2-sulfonic acid
• Synonyms: 1-Pentyl-1H-benzimidazole-2-sulfonic acid

Database IDs

• MDL Number: MFCD03670679
• PubChem SID: 162027113
• PubChem CID: 3235715

CALCULATED PROPERTIES

• Acid pKa: -4.654975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73970574
• LogD (pH = 7.4): 0.74039686
• Log P: 0.512713
• Molar Refractivity: 68.4356 cm^3
• Polarizability: 28.373018 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.781

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%