4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoic acid

• ChemBase ID: 228285
• Molecular Formular: C14H8N2O4S2
• Molecular Mass: 332.35432
• Monoisotopic Mass: 331.99254875
• SMILES: c1(nc2c(s1)cccc2)Sc1c([N+](=O)[O-])cc(C(=O)O)cc1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Sc1nc2c(s1)cccc2)C(=O)O
• InChI: InChI=1S/C14H8N2O4S2/c17-13(18)8-5-6-12(10(7-8)16(19)20)22-14-15-9-3-1-2-4-11(9)21-14/h1-7H,(H,17,18)
• InChIKey: GHYVZVBVSVKCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoic acid
• Synonyms: 4-(Benzothiazol-2-ylsulfanyl)-3-nitro-benzoic acid

Database IDs

• MDL Number: MFCD01809949
• PubChem SID: 164284195
• PubChem CID: 801167

CALCULATED PROPERTIES

• Acid pKa: 3.6642077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7499833
• LogD (pH = 7.4): 1.2642338
• Log P: 4.5840383
• Molar Refractivity: 83.867 cm^3
• Polarizability: 32.515476 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.716

Product Information

• Purity: 95%