butane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole

C9H17F3N2O3S — CID 159879008

IUPACbutane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole
SMILESCCCCS(=O)(=O)O.Cc1ncc[nH]1.FC(F)F
InChIInChI=1S/C4H6N2.C4H10O3S.CHF3/c1-4-5-2-3-6-4;1-2-3-4-8(5,6)7;2-1(3)4/h2-3H,1H3,(H,5,6);2-4H2,1H3,(H,5,6,7);1H
InChIKeyNTHCXGAFIZWVTC-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.57
Rot. Bonds3

About butane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole

butane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole (PubChem CID 159879008) has the molecular formula C9H17F3N2O3S and a molecular weight of 290.31 g/mol. Its IUPAC name is butane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole.

Molecular Properties

Compound Namebutane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole
PubChem CID159879008
Molecular FormulaC9H17F3N2O3S
Molecular Weight290.31 g/mol
Exact Mass290.09
IUPAC Namebutane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole
SMILESCCCCS(=O)(=O)O.Cc1ncc[nH]1.FC(F)F
InChIInChI=1S/C4H6N2.C4H10O3S.CHF3/c1-4-5-2-3-6-4;1-2-3-4-8(5,6)7;2-1(3)4/h2-3H,1H3,(H,5,6);2-4H2,1H3,(H,5,6,7);1H
InChIKeyNTHCXGAFIZWVTC-UHFFFAOYSA-N
XLogP2.57
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Imidazole trifluoromethanesulfonate
CID 9837333
Imidazolium Trifluoromethanesulfonate
CID 15376521
Methanesulfonic acid--1H-imidazole (1/1)
CID 12911075
Trifluoromethanesulfonic acid--1-butyl-1H-imidazole (1/1)
CID 11391671
1-Methylimidazolium triflate
CID 21903738
Butyl methyl imidazolium triflate
CID 22027143
Ethylmethylimidazolium bis[(trifluoromethyl)sulfonyl]amide
CID 23118338
Ethylmethylimidazolium bis(perfluoroethylsulfonyl) amide
CID 87392427
Propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 87843225
1,2-Dimethylimidazolium bis((trifluoromethyl)sulfonyl)imide
CID 88212209
1-Ethyl-2-methylimidazolium bis((trifluoromethyl)sulfonyl)imide
CID 88380144
N-ethylimidazole trifluoromethanesulfonate
CID 129714263

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole?
The IUPAC name of butane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole (CID 159879008) is butane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole.
What is the SMILES notation for butane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole?
The canonical SMILES for butane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole is CCCCS(=O)(=O)O.Cc1ncc[nH]1.FC(F)F.
What is the InChIKey of butane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole?
The InChIKey is NTHCXGAFIZWVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C4H10O3S.CHF3/c1-4-5-2-3-6-4;1-2-3-4-8(5,6)7;2-1(3)4/h2-3H,1H3,(H,5,6);2-4H2,1H3,(H,5,6,7);1H.
What are the key properties of butane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole?
butane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole has a molecular weight of 290.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonic acid;fluoroform;2-methyl-1H-imidazole is sourced from PubChem (CID 159879008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).