benzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate

C13H16ClNO4S — CID 25198074

IUPACbenzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1CS(=O)(=O)Cl
InChIInChI=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
InChIKeyWFSXSKWRWQOOAY-LBPRGKRZSA-N
MW317.79 g/mol
LogP2.36
Rot. Bonds4

About benzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate (PubChem CID 25198074) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is benzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
PubChem CID25198074
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Namebenzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1CS(=O)(=O)Cl
InChIInChI=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
InChIKeyWFSXSKWRWQOOAY-LBPRGKRZSA-N
XLogP2.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(2-(chlorosulfonyl)ethyl)carbamate
CID 13255033
Benzyl 3-(chlorosulfonyl)pyrrolidine-1-carboxylate
CID 53229936
Benzyl 3-(chlorosulfonyl)azetidine-1-carboxylate
CID 54592994
benzyl N-[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]carbamate
CID 44157974
Benzyl 4-(chlorosulfonyl)piperidine-1-carboxylate
CID 21931260
Benzyl 3-[(chlorosulfonyl)methyl]piperidine-1-carboxylate
CID 23000683
benzyl (3S)-3-(chlorosulfonyl)pyrrolidine-1-carboxylate
CID 46946879
benzyl (3R)-3-(chlorosulfonyl)pyrrolidine-1-carboxylate
CID 46946880
Benzyl 4-((chlorosulfonyl)methyl)piperidine-1-carboxylate
CID 50988934
Benzyl 3-(chlorosulfonyl)piperidine-1-carboxylate
CID 54592806
Benzyl 4-(ethenesulfonyl)piperazine-1-carboxylate
CID 66698098
Benzyl 3-sulfamoylazetidine-1-carboxylate
CID 72133015

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate (CID 25198074) is benzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1CS(=O)(=O)Cl.
What is the InChIKey of benzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is WFSXSKWRWQOOAY-LBPRGKRZSA-N. The full InChI is 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.
What are the key properties of benzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 317.79 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 25198074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).