5-nitro-2-sulfanylbenzoic acid

• ChemBase ID: 237702
• Molecular Formular: C7H5NO4S
• Molecular Mass: 199.1839
• Monoisotopic Mass: 198.99392865
• SMILES: [N+](=O)(c1cc(C(=O)O)c(cc1)S)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=O)O)S
• InChI: InChI=1S/C7H5NO4S/c9-7(10)5-3-4(8(11)12)1-2-6(5)13/h1-3,13H,(H,9,10)
• InChIKey: YHKUPPYODIHLRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-sulfanylbenzoic acid
• IUPAC Traditional name: 5-nitro-2-sulfanylbenzoic acid
• Synonyms: 5-nitro-2-sulfanylbenzoic acid

Database IDs

• MDL Number: MFCD14641983
• PubChem SID: 164293612
• PubChem CID: 13622272

CALCULATED PROPERTIES

• Acid pKa: 2.9496582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2486234
• LogD (pH = 7.4): -3.118111
• Log P: 1.6640201
• Molar Refractivity: 48.6487 cm^3
• Polarizability: 17.699558 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.44

Product Information

• Purity: 95%