ethyl pyrrolidine-1-sulfonate

C6H13NO3S — CID 87646410

IUPACethyl pyrrolidine-1-sulfonate
SMILESCCOS(=O)(=O)N1CCCC1
InChIInChI=1S/C6H13NO3S/c1-2-10-11(8,9)7-5-3-4-6-7/h2-6H2,1H3
InChIKeyHOAHNJGEHHWWQS-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.36
Rot. Bonds3

About ethyl pyrrolidine-1-sulfonate

ethyl pyrrolidine-1-sulfonate (PubChem CID 87646410) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is ethyl pyrrolidine-1-sulfonate.

Molecular Properties

Compound Nameethyl pyrrolidine-1-sulfonate
PubChem CID87646410
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Nameethyl pyrrolidine-1-sulfonate
SMILESCCOS(=O)(=O)N1CCCC1
InChIInChI=1S/C6H13NO3S/c1-2-10-11(8,9)7-5-3-4-6-7/h2-6H2,1H3
InChIKeyHOAHNJGEHHWWQS-UHFFFAOYSA-N
XLogP0.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl pyrrolidine-1-sulfonate?
The IUPAC name of ethyl pyrrolidine-1-sulfonate (CID 87646410) is ethyl pyrrolidine-1-sulfonate.
What is the SMILES notation for ethyl pyrrolidine-1-sulfonate?
The canonical SMILES for ethyl pyrrolidine-1-sulfonate is CCOS(=O)(=O)N1CCCC1.
What is the InChIKey of ethyl pyrrolidine-1-sulfonate?
The InChIKey is HOAHNJGEHHWWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-2-10-11(8,9)7-5-3-4-6-7/h2-6H2,1H3.
What are the key properties of ethyl pyrrolidine-1-sulfonate?
ethyl pyrrolidine-1-sulfonate has a molecular weight of 179.24 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl pyrrolidine-1-sulfonate is sourced from PubChem (CID 87646410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).