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

• ChemBase ID: 231927
• Molecular Formular: C9H8N2O5S
• Molecular Mass: 256.23522
• Monoisotopic Mass: 256.01539237
• SMILES: [N+](=O)(c1cc(C(=O)N)ccc1SCC(=O)O)[O-]
• Canonical SMILES: OC(=O)CSc1ccc(cc1[N+](=O)[O-])C(=O)N
• InChI: InChI=1S/C9H8N2O5S/c10-9(14)5-1-2-7(17-4-8(12)13)6(3-5)11(15)16/h1-3H,4H2,(H2,10,14)(H,12,13)
• InChIKey: YIJOHDDGBAUSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-carbamoyl-2-nitrophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-carbamoyl-2-nitrophenyl)sulfanyl]acetic acid
• Synonyms: (4-Carbamoyl-2-nitro-phenylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD00434906
• PubChem SID: 164287837
• PubChem CID: 699454

CALCULATED PROPERTIES

• Acid pKa: 2.78863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0920446
• LogD (pH = 7.4): -2.9361901
• Log P: 0.55873686
• Molar Refractivity: 61.4522 cm^3
• Polarizability: 22.492647 Å^3
• Polar Surface Area: 126.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.558

Product Information

• Purity: 95%