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690646-00-5 molecular structure
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3-(3-chlorobenzenesulfonamido)cyclohexane-1-carboxylic acid

ChemBase ID: 297182
Molecular Formular: C13H16ClNO4S
Molecular Mass: 317.78844
Monoisotopic Mass: 317.04885668
SMILES and InChIs

SMILES:
c1cc(cc(c1)Cl)S(=O)(=O)NC1CCCC(C1)C(=O)O
Canonical SMILES:
OC(=O)C1CCCC(C1)NS(=O)(=O)c1cccc(c1)Cl
InChI:
InChI=1S/C13H16ClNO4S/c14-10-4-2-6-12(8-10)20(18,19)15-11-5-1-3-9(7-11)13(16)17/h2,4,6,8-9,11,15H,1,3,5,7H2,(H,16,17)
InChIKey:
XGCLMQMCYYZKIP-UHFFFAOYSA-N

Cite this record

CBID:297182 http://www.chembase.cn/molecule-297182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-chlorobenzenesulfonamido)cyclohexane-1-carboxylic acid
IUPAC Traditional name
3-(3-chlorobenzenesulfonamido)cyclohexane-1-carboxylic acid
Synonyms
3-(3-Chlorophenylsulfonylamino)cyclohexanecarboxylic acid
CAS Number
690646-00-5
MDL Number
MFCD20040116
PubChem SID
180682713
PubChem CID
63043480

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 63043480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5653875  H Acceptors
H Donor LogD (pH = 5.5) 0.5002405 
LogD (pH = 7.4) -0.92907506  Log P 2.4290123 
Molar Refractivity 75.1715 cm3 Polarizability 30.262096 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
199-200°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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