2-{[4-(morpholine-4-sulfonyl)-2-nitrophenyl]sulfanyl}propanoic acid

• ChemBase ID: 233427
• Molecular Formular: C13H16N2O7S2
• Molecular Mass: 376.40534
• Monoisotopic Mass: 376.03989286
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(SC(C(=O)O)C)cc1)N1CCOCC1
• Canonical SMILES: OC(=O)C(Sc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C13H16N2O7S2/c1-9(13(16)17)23-12-3-2-10(8-11(12)15(18)19)24(20,21)14-4-6-22-7-5-14/h2-3,8-9H,4-7H2,1H3,(H,16,17)
• InChIKey: WMZQULZISBOLFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(morpholine-4-sulfonyl)-2-nitrophenyl]sulfanyl}propanoic acid
• IUPAC Traditional name: 2-{[4-(morpholine-4-sulfonyl)-2-nitrophenyl]sulfanyl}propanoic acid
• Synonyms: 2-{[4-(morpholin-4-ylsulfonyl)-2-nitrophenyl]thio}propanoic acid

Database IDs

• MDL Number: MFCD03957388
• PubChem SID: 164289337
• PubChem CID: 3707753

CALCULATED PROPERTIES

• Acid pKa: 2.464402
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.803443
• LogD (pH = 7.4): -2.4010081
• Log P: 1.1117432
• Molar Refractivity: 87.8935 cm^3
• Polarizability: 34.145763 Å^3
• Polar Surface Area: 129.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.452

Product Information

• Purity: 95%