methyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate

C6H10ClNO4S — CID 10036702

IUPACmethyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)Cl
InChIInChI=1S/C6H10ClNO4S/c1-12-6(9)5-3-2-4-8(5)13(7,10)11/h5H,2-4H2,1H3/t5-/m0/s1
InChIKeyXQDKBOAVUMETTB-YFKPBYRVSA-N
MW227.67 g/mol
LogP0.11
Rot. Bonds2

About methyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate

methyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate (PubChem CID 10036702) has the molecular formula C6H10ClNO4S and a molecular weight of 227.67 g/mol. Its IUPAC name is methyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate
PubChem CID10036702
Molecular FormulaC6H10ClNO4S
Molecular Weight227.67 g/mol
Exact Mass227.00
IUPAC Namemethyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)Cl
InChIInChI=1S/C6H10ClNO4S/c1-12-6(9)5-3-2-4-8(5)13(7,10)11/h5H,2-4H2,1H3/t5-/m0/s1
InChIKeyXQDKBOAVUMETTB-YFKPBYRVSA-N
XLogP0.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate (CID 10036702) is methyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1S(=O)(=O)Cl.
What is the InChIKey of methyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate?
The InChIKey is XQDKBOAVUMETTB-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H10ClNO4S/c1-12-6(9)5-3-2-4-8(5)13(7,10)11/h5H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of methyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate?
methyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate has a molecular weight of 227.67 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-chlorosulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10036702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).