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241138-40-9 molecular structure
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1-methanesulfonylpiperidine-4-carbonyl chloride

ChemBase ID: 44496
Molecular Formular: C7H12ClNO3S
Molecular Mass: 225.69308
Monoisotopic Mass: 225.02264193
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCC(C(=O)Cl)CC1)C
Canonical SMILES:
ClC(=O)C1CCN(CC1)S(=O)(=O)C
InChI:
InChI=1S/C7H12ClNO3S/c1-13(11,12)9-4-2-6(3-5-9)7(8)10/h6H,2-5H2,1H3
InChIKey:
NUDMYXJXBUZNNO-UHFFFAOYSA-N

Cite this record

CBID:44496 http://www.chembase.cn/molecule-44496.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methanesulfonylpiperidine-4-carbonyl chloride
IUPAC Traditional name
1-methanesulfonylpiperidine-4-carbonyl chloride
Synonyms
4-(Chlorocarbonyl)-1-(methylsulphonyl)piperidine
1-(Methylsulphonyl)piperidine-4-carbonyl chloride
1-(Methylsulfonyl)-4-piperidinecarbonyl chloride
1-(methylsulfonyl)piperidine-4-carbonyl chloride
CAS Number
241138-40-9
MDL Number
MFCD09865018
PubChem SID
162049259
PubChem CID
12115993

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.252  H Acceptors
H Donor LogD (pH = 5.5) -0.48145708 
LogD (pH = 7.4) -0.48145708  Log P -0.48145708 
Molar Refractivity 50.1007 cm3 Polarizability 20.314272 Å3
Polar Surface Area 54.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
81 - 83 °C expand Show data source
81-83°C expand Show data source
Partition Coefficient
-0.12 expand Show data source
Storage Condition
Store under N2 at 4°C expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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