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

C8H17NO5S2 — CID 14597864

IUPAC[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate
SMILESC[N+]1(C)CC(CS(=O)O)C(CS(=O)(=O)[O-])C1
InChIInChI=1S/C8H17NO5S2/c1-9(2)3-7(5-15(10)11)8(4-9)6-16(12,13)14/h7-8H,3-6H2,1-2H3,(H-,10,11,12,13,14)
InChIKeyIATWNSOIQOENDT-UHFFFAOYSA-N
MW271.36 g/mol
LogP-0.92
Rot. Bonds4

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

[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate (PubChem CID 14597864) has the molecular formula C8H17NO5S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate.

Molecular Properties

Compound Name[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate
PubChem CID14597864
Molecular FormulaC8H17NO5S2
Molecular Weight271.36 g/mol
Exact Mass271.05
IUPAC Name[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate
SMILESC[N+]1(C)CC(CS(=O)O)C(CS(=O)(=O)[O-])C1
InChIInChI=1S/C8H17NO5S2/c1-9(2)3-7(5-15(10)11)8(4-9)6-16(12,13)14/h7-8H,3-6H2,1-2H3,(H-,10,11,12,13,14)
InChIKeyIATWNSOIQOENDT-UHFFFAOYSA-N
XLogP-0.92
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', '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-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate?
The IUPAC name of [1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate (CID 14597864) is [1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate.
What is the SMILES notation for [1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate?
The canonical SMILES for [1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate is C[N+]1(C)CC(CS(=O)O)C(CS(=O)(=O)[O-])C1.
What is the InChIKey of [1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate?
The InChIKey is IATWNSOIQOENDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S2/c1-9(2)3-7(5-15(10)11)8(4-9)6-16(12,13)14/h7-8H,3-6H2,1-2H3,(H-,10,11,12,13,14).
What are the key properties of [1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate?
[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate has a molecular weight of 271.36 g/mol, XLogP of -0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonate is sourced from PubChem (CID 14597864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).