2-nitro-5-sulfanylbenzoic acid

• ChemBase ID: 2481
• Molecular Formular: C7H5NO4S
• Molecular Mass: 199.1839
• Monoisotopic Mass: 198.99392865
• SMILES: OC(=O)c1cc(S)ccc1[N+](=O)[O-]
• Canonical SMILES: Sc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)
• InChIKey: GANZODCWZFAEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-sulfanylbenzoic acid
• IUPAC Traditional name: thionitrobenzoate
• Synonyms: 2-nitro-5-sulfanylbenzoic acid; 5-Mercapto-2-Nitro-Benzoic Acid

Database IDs

• CAS Number: 15139-21-6
• MDL Number: MFCD14641982
• PubChem SID: 160965931; 46504779
• PubChem CID: 123648

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1859486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8566905
• LogD (pH = 7.4): -3.2068732
• Log P: 1.6640201
• Molar Refractivity: 48.6487 cm^3
• Polarizability: 17.69806 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.16
• LOG S: -3.24
• Solubility (Water): 1.16e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 2.07

Product Information

• Purity: 95%

DETAILS

DrugBank - DB02763

Drug information: experimental