3-nitrobenzene-1-sulfonic acid

• ChemBase ID: 110790
• Molecular Formular: C6H5NO5S
• Molecular Mass: 203.1726
• Monoisotopic Mass: 202.98884327
• SMILES: OS(=O)(=O)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)O
• InChI: InChI=1S/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)
• InChIKey: ONMOULMPIIOVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzene-1-sulfonic acid
• IUPAC Traditional name: 3-nitrobenzenesulfonic acid
• Synonyms: m-NITROBENZENSULFONIC ACID; 3-Nitrobenzenesulfonic acid

Database IDs

• CAS Number: 98-47-5
• PubChem SID: 162096940
• PubChem CID: 7387

CALCULATED PROPERTIES

• Acid pKa: -2.9313974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2822617
• LogD (pH = 7.4): -1.2822621
• Log P: 1.0941367
• Molar Refractivity: 43.001 cm^3
• Polarizability: 17.00931 Å^3
• Polar Surface Area: 97.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05216333

MP Biomedicals Rare Chemical collection