1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C7H5F9N2O3S — CID 171922611

IUPAC1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1c[nH]cn1
InChIInChI=1S/C4HF9O3S.C3H4N2/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-5-3-4-1/h(H,14,15,16);1-3H,(H,4,5)
InChIKeyTYTPXMXMCVKLPR-UHFFFAOYSA-N
MW368.18 g/mol
LogP2.71
Rot. Bonds3

About 1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 171922611) has the molecular formula C7H5F9N2O3S and a molecular weight of 368.18 g/mol. Its IUPAC name is 1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID171922611
Molecular FormulaC7H5F9N2O3S
Molecular Weight368.18 g/mol
Exact Mass367.99
IUPAC Name1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1c[nH]cn1
InChIInChI=1S/C4HF9O3S.C3H4N2/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-5-3-4-1/h(H,14,15,16);1-3H,(H,4,5)
InChIKeyTYTPXMXMCVKLPR-UHFFFAOYSA-N
XLogP2.71
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-imidazole;sulfuryl difluoride;trifluoromethanesulfonic acid
CID 175317208
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;pyridine
CID 171925066
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
sodium perfluoroheptanesulfonate
CID 87558139
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 173196655
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydroiodide
CID 171922713
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;ytterbium
CID 87251349
CID 87168941
CID 87168941
lithium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 173020254

Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of 1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 171922611) is 1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for 1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for 1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1c[nH]cn1.
What is the InChIKey of 1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is TYTPXMXMCVKLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O3S.C3H4N2/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-5-3-4-1/h(H,14,15,16);1-3H,(H,4,5).
What are the key properties of 1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 368.18 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 171922611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).