benzyl 3-chlorosulfonylpyrrolidine-1-carboxylate

C12H14ClNO4S — CID 53229936

IUPACbenzyl 3-chlorosulfonylpyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(S(=O)(=O)Cl)C1
InChIInChI=1S/C12H14ClNO4S/c13-19(16,17)11-6-7-14(8-11)12(15)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyKGTKAEIBOSEJKH-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.97
Rot. Bonds3

About benzyl 3-chlorosulfonylpyrrolidine-1-carboxylate

benzyl 3-chlorosulfonylpyrrolidine-1-carboxylate (PubChem CID 53229936) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is benzyl 3-chlorosulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-chlorosulfonylpyrrolidine-1-carboxylate
PubChem CID53229936
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Namebenzyl 3-chlorosulfonylpyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(S(=O)(=O)Cl)C1
InChIInChI=1S/C12H14ClNO4S/c13-19(16,17)11-6-7-14(8-11)12(15)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyKGTKAEIBOSEJKH-UHFFFAOYSA-N
XLogP1.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-chlorosulfonylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-chlorosulfonylpyrrolidine-1-carboxylate (CID 53229936) is benzyl 3-chlorosulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-chlorosulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-chlorosulfonylpyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(S(=O)(=O)Cl)C1.
What is the InChIKey of benzyl 3-chlorosulfonylpyrrolidine-1-carboxylate?
The InChIKey is KGTKAEIBOSEJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c13-19(16,17)11-6-7-14(8-11)12(15)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of benzyl 3-chlorosulfonylpyrrolidine-1-carboxylate?
benzyl 3-chlorosulfonylpyrrolidine-1-carboxylate has a molecular weight of 303.77 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-chlorosulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 53229936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).