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212204-36-9 molecular structure
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benzyl (2S)-2-[(chlorosulfonyl)methyl]pyrrolidine-1-carboxylate

ChemBase ID: 814294
Molecular Formular: C13H16ClNO4S
Molecular Mass: 317.78844
Monoisotopic Mass: 317.04885668
SMILES and InChIs

SMILES:
N1([C@@H](CCC1)CS(=O)(=O)Cl)C(=O)OCc1ccccc1
Canonical SMILES:
O=C(N1CCC[C@H]1CS(=O)(=O)Cl)OCc1ccccc1
InChI:
InChI=1S/C13H16ClNO4S/c14-20(17,18)10-12-7-4-8-15(12)13(16)19-9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1
InChIKey:
WFSXSKWRWQOOAY-LBPRGKRZSA-N

Cite this record

CBID:814294 http://www.chembase.cn/molecule-814294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (2S)-2-[(chlorosulfonyl)methyl]pyrrolidine-1-carboxylate
IUPAC Traditional name
benzyl (2S)-2-[(chlorosulfonyl)methyl]pyrrolidine-1-carboxylate
Synonyms
(S)-benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
CAS Number
212204-36-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36453 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0120797  LogD (pH = 7.4) 2.0120797 
Log P 2.0120797  Molar Refractivity 75.9647 cm3
Polarizability 30.54738 Å3 Polar Surface Area 63.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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