(1-methylpyrrolidin-3-yl)methanesulfonate

C6H12NO3S- — CID 131714710

IUPAC(1-methylpyrrolidin-3-yl)methanesulfonate
SMILESCN1CCC(CS(=O)(=O)[O-])C1
InChIInChI=1S/C6H13NO3S/c1-7-3-2-6(4-7)5-11(8,9)10/h6H,2-5H2,1H3,(H,8,9,10)/p-1
InChIKeyDEKAADPTTPIGPF-UHFFFAOYSA-M
MW178.23 g/mol
LogP-0.52
Rot. Bonds2

About (1-methylpyrrolidin-3-yl)methanesulfonate

(1-methylpyrrolidin-3-yl)methanesulfonate (PubChem CID 131714710) has the molecular formula C6H12NO3S- and a molecular weight of 178.23 g/mol. Its IUPAC name is (1-methylpyrrolidin-3-yl)methanesulfonate.

Molecular Properties

Compound Name(1-methylpyrrolidin-3-yl)methanesulfonate
PubChem CID131714710
Molecular FormulaC6H12NO3S-
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name(1-methylpyrrolidin-3-yl)methanesulfonate
SMILESCN1CCC(CS(=O)(=O)[O-])C1
InChIInChI=1S/C6H13NO3S/c1-7-3-2-6(4-7)5-11(8,9)10/h6H,2-5H2,1H3,(H,8,9,10)/p-1
InChIKeyDEKAADPTTPIGPF-UHFFFAOYSA-M
XLogP-0.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-3-yl)methanesulfonate?
The IUPAC name of (1-methylpyrrolidin-3-yl)methanesulfonate (CID 131714710) is (1-methylpyrrolidin-3-yl)methanesulfonate.
What is the SMILES notation for (1-methylpyrrolidin-3-yl)methanesulfonate?
The canonical SMILES for (1-methylpyrrolidin-3-yl)methanesulfonate is CN1CCC(CS(=O)(=O)[O-])C1.
What is the InChIKey of (1-methylpyrrolidin-3-yl)methanesulfonate?
The InChIKey is DEKAADPTTPIGPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO3S/c1-7-3-2-6(4-7)5-11(8,9)10/h6H,2-5H2,1H3,(H,8,9,10)/p-1.
What are the key properties of (1-methylpyrrolidin-3-yl)methanesulfonate?
(1-methylpyrrolidin-3-yl)methanesulfonate has a molecular weight of 178.23 g/mol, XLogP of -0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-3-yl)methanesulfonate is sourced from PubChem (CID 131714710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).