[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate

C8H17NO6S2 — CID 10946109

IUPAC[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate
SMILESC[N+]1(C)CC(CS(=O)(=O)[O-])C(CS(=O)(=O)O)C1
InChIInChI=1S/C8H17NO6S2/c1-9(2)3-7(5-16(10,11)12)8(4-9)6-17(13,14)15/h7-8H,3-6H2,1-2H3,(H-,10,11,12,13,14,15)
InChIKeySEQZZANAXZOQMO-UHFFFAOYSA-N
MW287.36 g/mol
LogP-1.26
Rot. Bonds4

About [1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate

[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate (PubChem CID 10946109) has the molecular formula C8H17NO6S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate.

Molecular Properties

Compound Name[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate
PubChem CID10946109
Molecular FormulaC8H17NO6S2
Molecular Weight287.36 g/mol
Exact Mass287.05
IUPAC Name[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate
SMILESC[N+]1(C)CC(CS(=O)(=O)[O-])C(CS(=O)(=O)O)C1
InChIInChI=1S/C8H17NO6S2/c1-9(2)3-7(5-16(10,11)12)8(4-9)6-17(13,14)15/h7-8H,3-6H2,1-2H3,(H-,10,11,12,13,14,15)
InChIKeySEQZZANAXZOQMO-UHFFFAOYSA-N
XLogP-1.26
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate?
The IUPAC name of [1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate (CID 10946109) is [1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate.
What is the SMILES notation for [1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate?
The canonical SMILES for [1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate is C[N+]1(C)CC(CS(=O)(=O)[O-])C(CS(=O)(=O)O)C1.
What is the InChIKey of [1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate?
The InChIKey is SEQZZANAXZOQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO6S2/c1-9(2)3-7(5-16(10,11)12)8(4-9)6-17(13,14)15/h7-8H,3-6H2,1-2H3,(H-,10,11,12,13,14,15).
What are the key properties of [1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate?
[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate has a molecular weight of 287.36 g/mol, XLogP of -1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate is sourced from PubChem (CID 10946109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).