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

C9H19NO5S2 — CID 14984973

IUPAC[1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium-3-yl]methanesulfonate
SMILESC[N+]1(C)CC(CS(C)(=O)=O)C(CS(=O)(=O)[O-])C1
InChIInChI=1S/C9H19NO5S2/c1-10(2)4-8(6-16(3,11)12)9(5-10)7-17(13,14)15/h8-9H,4-7H2,1-3H3
InChIKeySLMBWHGBNJGLLE-UHFFFAOYSA-N
MW285.39 g/mol
LogP-1.10
Rot. Bonds4

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

[1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium-3-yl]methanesulfonate (PubChem CID 14984973) has the molecular formula C9H19NO5S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is [1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium-3-yl]methanesulfonate.

Molecular Properties

Compound Name[1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium-3-yl]methanesulfonate
PubChem CID14984973
Molecular FormulaC9H19NO5S2
Molecular Weight285.39 g/mol
Exact Mass285.07
IUPAC Name[1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium-3-yl]methanesulfonate
SMILESC[N+]1(C)CC(CS(C)(=O)=O)C(CS(=O)(=O)[O-])C1
InChIInChI=1S/C9H19NO5S2/c1-10(2)4-8(6-16(3,11)12)9(5-10)7-17(13,14)15/h8-9H,4-7H2,1-3H3
InChIKeySLMBWHGBNJGLLE-UHFFFAOYSA-N
XLogP-1.10
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of [1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium-3-yl]methanesulfonate?
The IUPAC name of [1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium-3-yl]methanesulfonate (CID 14984973) is [1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium-3-yl]methanesulfonate.
What is the SMILES notation for [1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium-3-yl]methanesulfonate?
The canonical SMILES for [1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium-3-yl]methanesulfonate is C[N+]1(C)CC(CS(C)(=O)=O)C(CS(=O)(=O)[O-])C1.
What is the InChIKey of [1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium-3-yl]methanesulfonate?
The InChIKey is SLMBWHGBNJGLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S2/c1-10(2)4-8(6-16(3,11)12)9(5-10)7-17(13,14)15/h8-9H,4-7H2,1-3H3.
What are the key properties of [1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium-3-yl]methanesulfonate?
[1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium-3-yl]methanesulfonate has a molecular weight of 285.39 g/mol, XLogP of -1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium-3-yl]methanesulfonate is sourced from PubChem (CID 14984973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).