N,N-dimethyl-2-sulfanyl-1,3-benzoxazole-5-sulfonamide

• ChemBase ID: 232004
• Molecular Formular: C9H10N2O3S2
• Molecular Mass: 258.3173
• Monoisotopic Mass: 258.01328419
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)S)N(C)C
• Canonical SMILES: Sc1oc2c(n1)cc(cc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H10N2O3S2/c1-11(2)16(12,13)6-3-4-8-7(5-6)10-9(15)14-8/h3-5H,1-2H3,(H,10,15)
• InChIKey: JELYMISDBZFUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-sulfanyl-1,3-benzoxazole-5-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-2-sulfanyl-1,3-benzoxazole-5-sulfonamide
• Synonyms: 2-Mercapto-benzooxazole-5-sulfonic acid dimethylamide

Database IDs

• MDL Number: MFCD03982050
• PubChem SID: 164287914
• PubChem CID: 2366702

CALCULATED PROPERTIES

• Acid pKa: 6.8301816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1316211
• LogD (pH = 7.4): 0.5339271
• Log P: 1.1507055
• Molar Refractivity: 62.1575 cm^3
• Polarizability: 25.891748 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%