[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C13H13F7NO7S3- — CID 58031038

IUPAC[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H13F7NO7S3/c1-3-8(2)9-4-6-10(7-5-9)28-31(26,27)12(16,17)11(14,15)29(22,23)21-30(24,25)13(18,19)20/h4-8H,3H2,1-2H3/q-1
InChIKeyGQMQFQMTJDAMKY-UHFFFAOYSA-N
MW524.43 g/mol
LogP3.65
Rot. Bonds9

About [2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide

[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 58031038) has the molecular formula C13H13F7NO7S3- and a molecular weight of 524.43 g/mol. Its IUPAC name is [2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID58031038
Molecular FormulaC13H13F7NO7S3-
Molecular Weight524.43 g/mol
Exact Mass523.97
IUPAC Name[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H13F7NO7S3/c1-3-8(2)9-4-6-10(7-5-9)28-31(26,27)12(16,17)11(14,15)29(22,23)21-30(24,25)13(18,19)20/h4-8H,3H2,1-2H3/q-1
InChIKeyGQMQFQMTJDAMKY-UHFFFAOYSA-N
XLogP3.65
TPSA125.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 59503104
(4-butan-2-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 59503076
4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tris(triphenylsulfanium)
CID 161085968
2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882
1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid
CID 122415379
tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium
CID 157095604
dilithium;(4-butan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;[4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 161037744
1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 123477531
N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide
CID 90250925
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 58364046
[4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 155765022

Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 58031038) is [2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is GQMQFQMTJDAMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F7NO7S3/c1-3-8(2)9-4-6-10(7-5-9)28-31(26,27)12(16,17)11(14,15)29(22,23)21-30(24,25)13(18,19)20/h4-8H,3H2,1-2H3/q-1.
What are the key properties of [2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 524.43 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 58031038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).