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

C5H12ClNO3S — CID 86754980

IUPAC[(3S)-pyrrolidin-3-yl] methanesulfonate;hydrochloride
SMILESCS(=O)(=O)O[C@H]1CCNC1.Cl
InChIInChI=1S/C5H11NO3S.ClH/c1-10(7,8)9-5-2-3-6-4-5;/h5-6H,2-4H2,1H3;1H/t5-;/m0./s1
InChIKeyRYCUILMYNOQRAZ-JEDNCBNOSA-N
MW201.67 g/mol
LogP-0.25
Rot. Bonds2

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

[(3S)-pyrrolidin-3-yl] methanesulfonate;hydrochloride (PubChem CID 86754980) has the molecular formula C5H12ClNO3S and a molecular weight of 201.67 g/mol. Its IUPAC name is [(3S)-pyrrolidin-3-yl] methanesulfonate;hydrochloride.

Molecular Properties

Compound Name[(3S)-pyrrolidin-3-yl] methanesulfonate;hydrochloride
PubChem CID86754980
Molecular FormulaC5H12ClNO3S
Molecular Weight201.67 g/mol
Exact Mass201.02
IUPAC Name[(3S)-pyrrolidin-3-yl] methanesulfonate;hydrochloride
SMILESCS(=O)(=O)O[C@H]1CCNC1.Cl
InChIInChI=1S/C5H11NO3S.ClH/c1-10(7,8)9-5-2-3-6-4-5;/h5-6H,2-4H2,1H3;1H/t5-;/m0./s1
InChIKeyRYCUILMYNOQRAZ-JEDNCBNOSA-N
XLogP-0.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.67
LogP ≤ 5-0.25
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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Related Compounds

Pyrrolidin-3-yl methanesulfonate
CID 17890411
Pyrrolidin-3-yl trifluoromethanesulfonate
CID 56973570
(R)-pyrrolidin-3-yl trifluoromethanesulfonate
CID 56973568
(S)-pyrrolidin-3-yl trifluoromethanesulfonate
CID 56973569
(4-Methylsulfonyloxypyrrolidin-3-yl) methanesulfonate
CID 13329888
[(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide
CID 13329889
[(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
CID 13329890
Pyrrolidin-3-YL methanesulfonate hydrochloride
CID 19596760
(1-Ethylpyrrolidin-3-yl) methanesulfonate
CID 19971435
1-Methylpyrrolidin-3-yl methanesulfonate
CID 21914274
[(3R)-pyrrolidin-3-yl] methanesulfonate
CID 54306795
[(3S)-pyrrolidin-3-yl] methanesulfonate
CID 54306796

Frequently Asked Questions

What is the IUPAC name of [(3S)-pyrrolidin-3-yl] methanesulfonate;hydrochloride?
The IUPAC name of [(3S)-pyrrolidin-3-yl] methanesulfonate;hydrochloride (CID 86754980) is [(3S)-pyrrolidin-3-yl] methanesulfonate;hydrochloride.
What is the SMILES notation for [(3S)-pyrrolidin-3-yl] methanesulfonate;hydrochloride?
The canonical SMILES for [(3S)-pyrrolidin-3-yl] methanesulfonate;hydrochloride is CS(=O)(=O)O[C@H]1CCNC1.Cl.
What is the InChIKey of [(3S)-pyrrolidin-3-yl] methanesulfonate;hydrochloride?
The InChIKey is RYCUILMYNOQRAZ-JEDNCBNOSA-N. The full InChI is InChI=1S/C5H11NO3S.ClH/c1-10(7,8)9-5-2-3-6-4-5;/h5-6H,2-4H2,1H3;1H/t5-;/m0./s1.
What are the key properties of [(3S)-pyrrolidin-3-yl] methanesulfonate;hydrochloride?
[(3S)-pyrrolidin-3-yl] methanesulfonate;hydrochloride has a molecular weight of 201.67 g/mol, XLogP of -0.25, 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;hydrochloride is sourced from PubChem (CID 86754980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).