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3-[(1E)-pent-1-en-1-yl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
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ChemBase ID:
866025
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Molecular Formular:
C16H21NO4S
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Molecular Mass:
323.40724
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Monoisotopic Mass:
323.11912916
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SMILES and InChIs
SMILES:
S(=O)(=O)(c1cc(C(=O)O)cc(c1)/C=C/CCC)N1CCCC1
Canonical SMILES:
CCC/C=C/c1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)O
InChI:
InChI=1S/C16H21NO4S/c1-2-3-4-7-13-10-14(16(18)19)12-15(11-13)22(20,21)17-8-5-6-9-17/h4,7,10-12H,2-3,5-6,8-9H2,1H3,(H,18,19)/b7-4+
InChIKey:
QEQDCQHTIOTINY-QPJJXVBHSA-N
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Cite this record
CBID:866025 http://www.chembase.cn/molecule-866025.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(1E)-pent-1-en-1-yl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
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IUPAC Traditional name
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3-[(1E)-pent-1-en-1-yl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
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Synonyms
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3-[(1E)-pent-1-en-1-yl]-5-(pyrrolidin-1-ylsulfonyl)benzoic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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3.6852436
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.2894213
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LogD (pH = 7.4)
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-0.20887478
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Log P
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3.1024835
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Molar Refractivity
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87.3683 cm3
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Polarizability
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33.621983 Å3
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Polar Surface Area
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74.68 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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3.93
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LOG S
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-4.92
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Polar Surface Area
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74.68 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent