2-sulfanyl-1,3-benzoxazole-5-carboxylic acid

• ChemBase ID: 813613
• Molecular Formular: C8H5NO3S
• Molecular Mass: 195.1952
• Monoisotopic Mass: 194.99901403
• SMILES: c12oc(nc1cc(cc2)C(=O)O)S
• Canonical SMILES: Sc1oc2c(n1)cc(cc2)C(=O)O
• InChI: InChI=1S/C8H5NO3S/c10-7(11)4-1-2-6-5(3-4)9-8(13)12-6/h1-3H,(H,9,13)(H,10,11)
• InChIKey: GUGDWCNTMFYFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-1,3-benzoxazole-5-carboxylic acid
• IUPAC Traditional name: 2-sulfanyl-1,3-benzoxazole-5-carboxylic acid
• Synonyms: 2-MERCAPTOBENZOOXAZOLE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 7341-98-2

CALCULATED PROPERTIES

• Acid pKa: 3.605412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1455601
• LogD (pH = 7.4): -2.0333748
• Log P: 1.7549055
• Molar Refractivity: 47.4624 cm^3
• Polarizability: 19.254257 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%