3-methylimidazol-3-ium-1-sulfonate

C4H6N2O3S — CID 4208971

IUPAC3-methylimidazol-3-ium-1-sulfonate
SMILESC[n+]1ccn(S(=O)(=O)[O-])c1
InChIInChI=1S/C4H6N2O3S/c1-5-2-3-6(4-5)10(7,8)9/h2-4H,1H3
InChIKeyBWTRZAFCILHCIO-UHFFFAOYSA-N
MW162.17 g/mol
LogP-1.38
Rot. Bonds1

About 3-methylimidazol-3-ium-1-sulfonate

3-methylimidazol-3-ium-1-sulfonate (PubChem CID 4208971) has the molecular formula C4H6N2O3S and a molecular weight of 162.17 g/mol. Its IUPAC name is 3-methylimidazol-3-ium-1-sulfonate.

Molecular Properties

Compound Name3-methylimidazol-3-ium-1-sulfonate
PubChem CID4208971
Molecular FormulaC4H6N2O3S
Molecular Weight162.17 g/mol
Exact Mass162.01
IUPAC Name3-methylimidazol-3-ium-1-sulfonate
SMILESC[n+]1ccn(S(=O)(=O)[O-])c1
InChIInChI=1S/C4H6N2O3S/c1-5-2-3-6(4-5)10(7,8)9/h2-4H,1H3
InChIKeyBWTRZAFCILHCIO-UHFFFAOYSA-N
XLogP-1.38
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 5-1.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-methanidylsulfonyl-3-methylimidazol-3-ium;yttrium
CID 59879815
1-ethylsulfonyl-3-methylimidazol-3-ium
CID 175458689
1-methyl-3-propylsulfonylimidazol-1-ium
CID 163523844
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
CID 11561326
3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate
CID 135372914
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 126509117
(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
CID 142424321
1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
CID 160555580
1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate
CID 88536917
1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium
CID 102495920

Frequently Asked Questions

What is the IUPAC name of 3-methylimidazol-3-ium-1-sulfonate?
The IUPAC name of 3-methylimidazol-3-ium-1-sulfonate (CID 4208971) is 3-methylimidazol-3-ium-1-sulfonate.
What is the SMILES notation for 3-methylimidazol-3-ium-1-sulfonate?
The canonical SMILES for 3-methylimidazol-3-ium-1-sulfonate is C[n+]1ccn(S(=O)(=O)[O-])c1.
What is the InChIKey of 3-methylimidazol-3-ium-1-sulfonate?
The InChIKey is BWTRZAFCILHCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O3S/c1-5-2-3-6(4-5)10(7,8)9/h2-4H,1H3.
What are the key properties of 3-methylimidazol-3-ium-1-sulfonate?
3-methylimidazol-3-ium-1-sulfonate has a molecular weight of 162.17 g/mol, XLogP of -1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylimidazol-3-ium-1-sulfonate is sourced from PubChem (CID 4208971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).