3-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 476171
• Molecular Formular: C17H17NO5S
• Molecular Mass: 347.38558
• Monoisotopic Mass: 347.08274365
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H17NO5S/c19-17(20)14-5-3-6-15(9-14)24(21,22)18-10-12-8-13-4-1-2-7-16(13)23-11-12/h1-7,9,12,18H,8,10-11H2,(H,19,20)
• InChIKey: KTGDZPFXVZFFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 3-{[(3,4-dihydro-2H-chromen-3-ylmethyl)amino]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7453954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49404204
• LogD (pH = 7.4): -1.0381957
• Log P: 2.2489953
• Molar Refractivity: 88.8408 cm^3
• Polarizability: 34.8779 Å^3
• Polar Surface Area: 92.7 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: 3.39
• LOG S: -4.63
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4