3-(3-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 397893
• Molecular Formular: C16H17NO5S2
• Molecular Mass: 367.43988
• Monoisotopic Mass: 367.05481465
• SMILES: S(=O)(=O)(c1cc(c2c(ccs2)C)cc(C(=O)O)c1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1sccc1C
• InChI: InChI=1S/C16H17NO5S2/c1-11-2-7-23-15(11)12-8-13(16(18)19)10-14(9-12)24(20,21)17-3-5-22-6-4-17/h2,7-10H,3-6H2,1H3,(H,18,19)
• InChIKey: YDSMKWGMZUQQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(3-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 3-(3-methyl-2-thienyl)-5-(morpholin-4-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6410484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5477625
• LogD (pH = 7.4): -0.9247648
• Log P: 2.403506
• Molar Refractivity: 91.4073 cm^3
• Polarizability: 36.669086 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.37
• LOG S: -4.76
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3