3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid

C7H13N2O3S+ — CID 10465512

IUPAC3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid
SMILESC[n+]1ccn(CCCS(=O)(=O)O)c1
InChIInChI=1S/C7H12N2O3S/c1-8-4-5-9(7-8)3-2-6-13(10,11)12/h4-5,7H,2-3,6H2,1H3/p+1
InChIKeyNATMUPYZFJLLJZ-UHFFFAOYSA-O
MW205.26 g/mol
LogP-0.41
Rot. Bonds4

About 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid

3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid (PubChem CID 10465512) has the molecular formula C7H13N2O3S+ and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid
PubChem CID10465512
Molecular FormulaC7H13N2O3S+
Molecular Weight205.26 g/mol
Exact Mass205.06
IUPAC Name3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid
SMILESC[n+]1ccn(CCCS(=O)(=O)O)c1
InChIInChI=1S/C7H12N2O3S/c1-8-4-5-9(7-8)3-2-6-13(10,11)12/h4-5,7H,2-3,6H2,1H3/p+1
InChIKeyNATMUPYZFJLLJZ-UHFFFAOYSA-O
XLogP-0.41
TPSA63.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid (CID 10465512) is 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid is C[n+]1ccn(CCCS(=O)(=O)O)c1.
What is the InChIKey of 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is NATMUPYZFJLLJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2O3S/c1-8-4-5-9(7-8)3-2-6-13(10,11)12/h4-5,7H,2-3,6H2,1H3/p+1.
What are the key properties of 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid?
3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 205.26 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 10465512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).