3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid

C9H13F3N2O5S — CID 175439229

IUPAC3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CCCS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2O3S.C2HF3O2/c1-9-5-4-8-7(9)3-2-6-13(10,11)12;3-2(4,5)1(6)7/h4-5H,2-3,6H2,1H3,(H,10,11,12);(H,6,7)
InChIKeyLCPNZFMOUQQMEX-UHFFFAOYSA-N
MW318.27 g/mol
LogP0.87
Rot. Bonds4

About 3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid

3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid (PubChem CID 175439229) has the molecular formula C9H13F3N2O5S and a molecular weight of 318.27 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid
PubChem CID175439229
Molecular FormulaC9H13F3N2O5S
Molecular Weight318.27 g/mol
Exact Mass318.05
IUPAC Name3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CCCS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2O3S.C2HF3O2/c1-9-5-4-8-7(9)3-2-6-13(10,11)12;3-2(4,5)1(6)7/h4-5H,2-3,6H2,1H3,(H,10,11,12);(H,6,7)
InChIKeyLCPNZFMOUQQMEX-UHFFFAOYSA-N
XLogP0.87
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 11475374
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CID 87059943
1-Propylsulfonic-3-methylimidazolium trifluoromethanesulfonate
CID 11291170
1-Sulfobutyl-3-methylimidazolium trifluoromethansulfonate
CID 11451467
Bis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid
CID 87556464
1-Sulfobutyl-3-methylimidazolium trifluoromethanesulfonate
CID 129831022
3-[3-(3-Sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate
CID 66554440
1-(4-Sulfobutyl)-3-vinylimidazolium trifluoromethanesulfonate
CID 129862663
(3-Butyl-1-imidazolio)-1-butanesulfonic acid triflate
CID 175639934
2-(1-Ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid
CID 90965873
1-Methyl-3-(3-sulfopropyl)-imidazolium acetate
CID 156648816
N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid
CID 118743096

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid (CID 175439229) is 3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid is Cn1ccnc1CCCS(=O)(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LCPNZFMOUQQMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S.C2HF3O2/c1-9-5-4-8-7(9)3-2-6-13(10,11)12;3-2(4,5)1(6)7/h4-5H,2-3,6H2,1H3,(H,10,11,12);(H,6,7).
What are the key properties of 3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid?
3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 318.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175439229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).