[(3S)-pyrrolidin-3-yl] methanesulfonate

C5H11NO3S — CID 54306796

IUPAC[(3S)-pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CCNC1
InChIInChI=1S/C5H11NO3S/c1-10(7,8)9-5-2-3-6-4-5/h5-6H,2-4H2,1H3/t5-/m0/s1
InChIKeySICARXAOCNGBEQ-YFKPBYRVSA-N
MW165.21 g/mol
LogP-0.68
Rot. Bonds2

About [(3S)-pyrrolidin-3-yl] methanesulfonate

[(3S)-pyrrolidin-3-yl] methanesulfonate (PubChem CID 54306796) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is [(3S)-pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-pyrrolidin-3-yl] methanesulfonate
PubChem CID54306796
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name[(3S)-pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CCNC1
InChIInChI=1S/C5H11NO3S/c1-10(7,8)9-5-2-3-6-4-5/h5-6H,2-4H2,1H3/t5-/m0/s1
InChIKeySICARXAOCNGBEQ-YFKPBYRVSA-N
XLogP-0.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(3S)-pyrrolidin-3-yl] methanesulfonate (CID 54306796) is [(3S)-pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3S)-pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(3S)-pyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]1CCNC1.
What is the InChIKey of [(3S)-pyrrolidin-3-yl] methanesulfonate?
The InChIKey is SICARXAOCNGBEQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-10(7,8)9-5-2-3-6-4-5/h5-6H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of [(3S)-pyrrolidin-3-yl] methanesulfonate?
[(3S)-pyrrolidin-3-yl] methanesulfonate has a molecular weight of 165.21 g/mol, XLogP of -0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 54306796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).