3-[3-(hydroxymethyl)phenyl]-5-(thiomorpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 681209
• Molecular Formular: C18H19NO5S2
• Molecular Mass: 393.47716
• Monoisotopic Mass: 393.07046471
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(CO)ccc1)N1CCSCC1
• Canonical SMILES: OCc1cccc(c1)c1cc(cc(c1)S(=O)(=O)N1CCSCC1)C(=O)O
• InChI: InChI=1S/C18H19NO5S2/c20-12-13-2-1-3-14(8-13)15-9-16(18(21)22)11-17(10-15)26(23,24)19-4-6-25-7-5-19/h1-3,8-11,20H,4-7,12H2,(H,21,22)
• InChIKey: NQHNCMWURDSEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(hydroxymethyl)phenyl]-5-(thiomorpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-[3-(hydroxymethyl)phenyl]-5-(thiomorpholine-4-sulfonyl)benzoic acid
• Synonyms: 3'-(hydroxymethyl)-5-(thiomorpholin-4-ylsulfonyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6673942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09494309
• LogD (pH = 7.4): -1.3930707
• Log P: 1.925246
• Molar Refractivity: 102.5777 cm^3
• Polarizability: 41.034138 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.75
• LOG S: -4.42
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4