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2-{[3-(cyclohexyloxy)-2-hydroxypropyl]sulfamoyl}benzoic acid
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ChemBase ID:
16496
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Molecular Formular:
C16H23NO6S
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Molecular Mass:
357.42192
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Monoisotopic Mass:
357.12460846
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SMILES and InChIs
SMILES:
S(=O)(=O)(c1c(C(=O)O)cccc1)NCC(COC1CCCCC1)O
Canonical SMILES:
OC(CNS(=O)(=O)c1ccccc1C(=O)O)COC1CCCCC1
InChI:
InChI=1S/C16H23NO6S/c18-12(11-23-13-6-2-1-3-7-13)10-17-24(21,22)15-9-5-4-8-14(15)16(19)20/h4-5,8-9,12-13,17-18H,1-3,6-7,10-11H2,(H,19,20)
InChIKey:
YXXHXVMBCCVMMR-UHFFFAOYSA-N
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Cite this record
CBID:16496 http://www.chembase.cn/molecule-16496.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[3-(cyclohexyloxy)-2-hydroxypropyl]sulfamoyl}benzoic acid
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IUPAC Traditional name
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2-{[3-(cyclohexyloxy)-2-hydroxypropyl]sulfamoyl}benzoic acid
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Synonyms
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2-(3-Cyclohexyloxy-2-hydroxy-propylsulfamoyl)-benzoic acid
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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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2.1667838
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-1.537029
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LogD (pH = 7.4)
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-1.939123
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Log P
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1.5824957
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Molar Refractivity
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88.389 cm3
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Polarizability
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35.192127 Å3
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Polar Surface Area
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112.93 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent