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

• ChemBase ID: 33314
• Molecular Formular: C7H6N2O3S2
• Molecular Mass: 230.26414
• Monoisotopic Mass: 229.98198406
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)S)N
• Canonical SMILES: Sc1oc2c(n1)cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C7H6N2O3S2/c8-14(10,11)4-1-2-6-5(3-4)9-7(13)12-6/h1-3H,(H,9,13)(H2,8,10,11)
• InChIKey: SCMGHROIQYCXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-1,3-benzoxazole-5-sulfonamide
• IUPAC Traditional name: 2-sulfanyl-1,3-benzoxazole-5-sulfonamide
• Synonyms: 2-Mercapto-1,3-benzoxazole-5-sulfonamide

Database IDs

• MDL Number: MFCD11053018
• PubChem SID: 160996621
• PubChem CID: 12268831

CALCULATED PROPERTIES

• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.61557
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67253035
• LogD (pH = 7.4): -0.05899654
• Log P: 0.70335335
• Molar Refractivity: 52.3641 cm^3
• Polarizability: 22.228298 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false