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4-methyl-2-[3-(trifluoromethyl)benzenesulfonamido]pentanoic acid
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ChemBase ID:
39648
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Molecular Formular:
C13H16F3NO4S
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Molecular Mass:
339.3306496
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Monoisotopic Mass:
339.07521366
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SMILES and InChIs
SMILES:
S(=O)(=O)(NC(C(=O)O)CC(C)C)c1cc(ccc1)C(F)(F)F
Canonical SMILES:
CC(CC(C(=O)O)NS(=O)(=O)c1cccc(c1)C(F)(F)F)C
InChI:
InChI=1S/C13H16F3NO4S/c1-8(2)6-11(12(18)19)17-22(20,21)10-5-3-4-9(7-10)13(14,15)16/h3-5,7-8,11,17H,6H2,1-2H3,(H,18,19)
InChIKey:
PGVOZRMIHHGLDI-UHFFFAOYSA-N
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Cite this record
CBID:39648 http://www.chembase.cn/molecule-39648.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-methyl-2-[3-(trifluoromethyl)benzenesulfonamido]pentanoic acid
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IUPAC Traditional name
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4-methyl-2-[3-(trifluoromethyl)benzenesulfonamido]pentanoic acid
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Synonyms
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4-Methyl-2-({[3-(trifluoromethyl)phenyl]-sulfonyl}amino)pentanoic acid
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4-methyl-2-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)pentanoic acid
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4-Methyl-2-[3-(trifluoromethyl)benzenesulphonylamino]pentanoic acid 97%
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.3971992
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.89139444
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LogD (pH = 7.4)
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-0.42295635
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Log P
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2.981659
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Molar Refractivity
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73.3384 cm3
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Polarizability
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28.515388 Å3
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Polar Surface Area
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83.47 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent