(phenylamino)methanesulfonic acid

• ChemBase ID: 108362
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: OS(=O)(=O)CNc1ccccc1
• Canonical SMILES: OS(=O)(=O)CNc1ccccc1
• InChI: InChI=1S/C7H9NO3S/c9-12(10,11)6-8-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,9,10,11)
• InChIKey: QKZIVVMOMKTVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenylamino)methanesulfonic acid
• IUPAC Traditional name: (phenylamino)methanesulfonic acid
• Synonyms: ANILINE-N-METHYLSULFONIC ACID SODIUM SALT

Database IDs

• CAS Number: 103-06-0
• PubChem SID: 162094412
• PubChem CID: 66894

CALCULATED PROPERTIES

• Acid pKa: -0.8772558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9535562
• LogD (pH = 7.4): -1.9533951
• Log P: -0.49480298
• Molar Refractivity: 46.182 cm^3
• Polarizability: 17.985348 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207107

MP Biomedicals Rare Chemical collection