[dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium

C13H14F9O3S2+ — CID 91539256

IUPAC[dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium
SMILESCc1ccc(S(C)(C)[OH+]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F9O3S2/c1-8-4-6-9(7-5-8)26(2,3)25-27(23,24)13(21,22)11(16,17)10(14,15)12(18,19)20/h4-7H,1-3H3/p+1
InChIKeyKTPFQUOIHOCABC-UHFFFAOYSA-O
MW453.37 g/mol
LogP5.18
Rot. Bonds6

About [dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium

[dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium (PubChem CID 91539256) has the molecular formula C13H14F9O3S2+ and a molecular weight of 453.37 g/mol. Its IUPAC name is [dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium.

Molecular Properties

Compound Name[dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium
PubChem CID91539256
Molecular FormulaC13H14F9O3S2+
Molecular Weight453.37 g/mol
Exact Mass453.02
IUPAC Name[dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium
SMILESCc1ccc(S(C)(C)[OH+]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F9O3S2/c1-8-4-6-9(7-5-8)26(2,3)25-27(23,24)13(21,22)11(16,17)10(14,15)12(18,19)20/h4-7H,1-3H3/p+1
InChIKeyKTPFQUOIHOCABC-UHFFFAOYSA-O
XLogP5.18
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 13168749
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734
[dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 57250454
bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23504195
2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid
CID 89486117
[bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 56981722
[(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91451851
7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate
CID 150363489
4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide
CID 11677675
(4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171929353
4-methylbenzenesulfonic acid
CID 157221593
[1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139931299

Frequently Asked Questions

What is the IUPAC name of [dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium?
The IUPAC name of [dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium (CID 91539256) is [dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium.
What is the SMILES notation for [dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium?
The canonical SMILES for [dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium is Cc1ccc(S(C)(C)[OH+]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium?
The InChIKey is KTPFQUOIHOCABC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13F9O3S2/c1-8-4-6-9(7-5-8)26(2,3)25-27(23,24)13(21,22)11(16,17)10(14,15)12(18,19)20/h4-7H,1-3H3/p+1.
What are the key properties of [dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium?
[dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium has a molecular weight of 453.37 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium is sourced from PubChem (CID 91539256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).