2-[(4-methanesulfonyl-2-nitrophenyl)sulfanyl]acetic acid

• ChemBase ID: 311773
• Molecular Formular: C9H9NO6S2
• Molecular Mass: 291.30086
• Monoisotopic Mass: 290.98712901
• SMILES: c1([N+](=O)[O-])cc(S(=O)(=O)C)ccc1SCC(=O)O
• Canonical SMILES: OC(=O)CSc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C9H9NO6S2/c1-18(15,16)6-2-3-8(17-5-9(11)12)7(4-6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: MILCDFHAJJDOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methanesulfonyl-2-nitrophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-methanesulfonyl-2-nitrophenyl)sulfanyl]acetic acid
• Synonyms: {[4-(methylsulfonyl)-2-nitrophenyl]thio}acetic acid

Database IDs

• CAS Number: 99358-36-8
• MDL Number: MFCD02975862

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2737017
• LogD (pH = 7.4): -2.9591925
• Log P: 0.5484051
• Molar Refractivity: 65.3732 cm^3
• Polarizability: 25.660292 Å^3
• Polar Surface Area: 114.58 Å^2