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MFCD02171749 molecular structure
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2-{[3-(cyclohexyloxy)-2-hydroxypropyl]sulfamoyl}benzoic acid

ChemBase ID: 16496
Molecular Formular: C16H23NO6S
Molecular Mass: 357.42192
Monoisotopic Mass: 357.12460846
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

Cite this record

CBID:16496 http://www.chembase.cn/molecule-16496.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[3-(cyclohexyloxy)-2-hydroxypropyl]sulfamoyl}benzoic acid
IUPAC Traditional name
2-{[3-(cyclohexyloxy)-2-hydroxypropyl]sulfamoyl}benzoic acid
Synonyms
2-(3-Cyclohexyloxy-2-hydroxy-propylsulfamoyl)-benzoic acid
MDL Number
MFCD02171749
PubChem SID
160979803
PubChem CID
652663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
018481 external link Add to cart Please log in.
Data Source Data ID
PubChem 652663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1667838  H Acceptors
H Donor LogD (pH = 5.5) -1.537029 
LogD (pH = 7.4) -1.939123  Log P 1.5824957 
Molar Refractivity 88.389 cm3 Polarizability 35.192127 Å3
Polar Surface Area 112.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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