[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium

C18H14F17O3S2+ — CID 87902299

IUPAC[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium
SMILESCc1cc([S+](C)C)cc(C)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H14F17O3S2/c1-7-5-9(39(3)4)6-8(2)10(7)38-40(36,37)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h5-6H,1-4H3/q+1
InChIKeyKPABXZPVIJLVRT-UHFFFAOYSA-N
MW665.41 g/mol
LogP7.22
Rot. Bonds10

About [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium

[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium (PubChem CID 87902299) has the molecular formula C18H14F17O3S2+ and a molecular weight of 665.41 g/mol. Its IUPAC name is [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium.

Molecular Properties

Compound Name[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium
PubChem CID87902299
Molecular FormulaC18H14F17O3S2+
Molecular Weight665.41 g/mol
Exact Mass665.01
IUPAC Name[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium
SMILESCc1cc([S+](C)C)cc(C)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H14F17O3S2/c1-7-5-9(39(3)4)6-8(2)10(7)38-40(36,37)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h5-6H,1-4H3/q+1
InChIKeyKPABXZPVIJLVRT-UHFFFAOYSA-N
XLogP7.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.41
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium?
The IUPAC name of [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium (CID 87902299) is [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium.
What is the SMILES notation for [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium?
The canonical SMILES for [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium is Cc1cc([S+](C)C)cc(C)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium?
The InChIKey is KPABXZPVIJLVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F17O3S2/c1-7-5-9(39(3)4)6-8(2)10(7)38-40(36,37)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h5-6H,1-4H3/q+1.
What are the key properties of [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium?
[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium has a molecular weight of 665.41 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium is sourced from PubChem (CID 87902299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).