pyrrolidin-1-yl propane-1-sulfonate

C7H15NO3S — CID 174726113

IUPACpyrrolidin-1-yl propane-1-sulfonate
SMILESCCCS(=O)(=O)ON1CCCC1
InChIInChI=1S/C7H15NO3S/c1-2-7-12(9,10)11-8-5-3-4-6-8/h2-7H2,1H3
InChIKeyWGTGMNBFAROXEY-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.75
Rot. Bonds4

About pyrrolidin-1-yl propane-1-sulfonate

pyrrolidin-1-yl propane-1-sulfonate (PubChem CID 174726113) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is pyrrolidin-1-yl propane-1-sulfonate.

Molecular Properties

Compound Namepyrrolidin-1-yl propane-1-sulfonate
PubChem CID174726113
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Namepyrrolidin-1-yl propane-1-sulfonate
SMILESCCCS(=O)(=O)ON1CCCC1
InChIInChI=1S/C7H15NO3S/c1-2-7-12(9,10)11-8-5-3-4-6-8/h2-7H2,1H3
InChIKeyWGTGMNBFAROXEY-UHFFFAOYSA-N
XLogP0.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl propane-1-sulfonate?
The IUPAC name of pyrrolidin-1-yl propane-1-sulfonate (CID 174726113) is pyrrolidin-1-yl propane-1-sulfonate.
What is the SMILES notation for pyrrolidin-1-yl propane-1-sulfonate?
The canonical SMILES for pyrrolidin-1-yl propane-1-sulfonate is CCCS(=O)(=O)ON1CCCC1.
What is the InChIKey of pyrrolidin-1-yl propane-1-sulfonate?
The InChIKey is WGTGMNBFAROXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-2-7-12(9,10)11-8-5-3-4-6-8/h2-7H2,1H3.
What are the key properties of pyrrolidin-1-yl propane-1-sulfonate?
pyrrolidin-1-yl propane-1-sulfonate has a molecular weight of 193.27 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl propane-1-sulfonate is sourced from PubChem (CID 174726113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).