(1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate

C8H17NO3S — CID 3798667

IUPAC(1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate
SMILESCC1C[N+](C)(C)CC1CS(=O)(=O)[O-]
InChIInChI=1S/C8H17NO3S/c1-7-4-9(2,3)5-8(7)6-13(10,11)12/h7-8H,4-6H2,1-3H3
InChIKeyGVMSSDONHVHGNP-UHFFFAOYSA-N
MW207.29 g/mol
LogP-0.13
Rot. Bonds2

About (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate

(1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate (PubChem CID 3798667) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate.

Molecular Properties

Compound Name(1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate
PubChem CID3798667
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name(1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate
SMILESCC1C[N+](C)(C)CC1CS(=O)(=O)[O-]
InChIInChI=1S/C8H17NO3S/c1-7-4-9(2,3)5-8(7)6-13(10,11)12/h7-8H,4-6H2,1-3H3
InChIKeyGVMSSDONHVHGNP-UHFFFAOYSA-N
XLogP-0.13
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

1-Butylsulfonylpyrrolidine
CID 303063
3-(1-Methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid
CID 87763374
N-methyl-N-propyl-2-pyrrolidin-1-ylethanesulfonamide
CID 99836720
(3R)-1-(2,3-dimethylbutan-2-ylsulfonyl)-3-fluoropyrrolidine
CID 59267936
1-(2,3-Dimethylbutan-2-ylsulfonyl)-3-fluoropyrrolidine
CID 72265778
(3R,4S)-3-fluoro-4-methyl-1-propan-2-ylsulfonylpyrrolidine
CID 132267611
(3S)-3-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidine
CID 175876212
3-Fluoro-3-methyl-1-propan-2-ylsulfonylpyrrolidine
CID 131084617
(3S,4R)-3-fluoro-4-methyl-1-propan-2-ylsulfonylpyrrolidine
CID 148082809
(1,1,4-Trimethyl-3-pyrrolidiniumyl)methanesulfonate
CID 3798668
[1,1-Dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate
CID 10946109
[1,1-Dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate
CID 14597864

Frequently Asked Questions

What is the IUPAC name of (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate?
The IUPAC name of (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate (CID 3798667) is (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate.
What is the SMILES notation for (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate?
The canonical SMILES for (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate is CC1C[N+](C)(C)CC1CS(=O)(=O)[O-].
What is the InChIKey of (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate?
The InChIKey is GVMSSDONHVHGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-7-4-9(2,3)5-8(7)6-13(10,11)12/h7-8H,4-6H2,1-3H3.
What are the key properties of (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate?
(1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate has a molecular weight of 207.29 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonate is sourced from PubChem (CID 3798667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).