5-nitro-2-(propylsulfanyl)benzoic acid

• ChemBase ID: 248814
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: [N+](=O)(c1cc(C(=O)O)c(cc1)SCCC)[O-]
• Canonical SMILES: CCCSc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO4S/c1-2-5-16-9-4-3-7(11(14)15)6-8(9)10(12)13/h3-4,6H,2,5H2,1H3,(H,12,13)
• InChIKey: LPCHMVSSQVKJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(propylsulfanyl)benzoic acid
• IUPAC Traditional name: 5-nitro-2-(propylsulfanyl)benzoic acid
• Synonyms: 5-nitro-2-(propylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD11136048
• PubChem SID: 164304724
• PubChem CID: 28412666

CALCULATED PROPERTIES

• Acid pKa: 3.032112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5413597
• LogD (pH = 7.4): -0.49607152
• Log P: 2.9745824
• Molar Refractivity: 62.7196 cm^3
• Polarizability: 23.163618 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.813

Product Information

• Purity: 95%