[2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium

C30H37F4O4S+ — CID 140868248

IUPAC[2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium
SMILESO=S(=O)([OH2+])c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C30H36F4O4S/c31-24-26(33)30(39(35,36)37)27(34)25(32)29(24)38-28-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(28)20-14-8-3-9-15-20/h16-20H,1-15H2,(H,35,36,37)/p+1
InChIKeyIJJAJTOQVWBJNR-UHFFFAOYSA-O
MW569.68 g/mol
LogP8.59
Rot. Bonds6

About [2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium

[2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium (PubChem CID 140868248) has the molecular formula C30H37F4O4S+ and a molecular weight of 569.68 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium
PubChem CID140868248
Molecular FormulaC30H37F4O4S+
Molecular Weight569.68 g/mol
Exact Mass569.23
IUPAC Name[2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium
SMILESO=S(=O)([OH2+])c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C30H36F4O4S/c31-24-26(33)30(39(35,36)37)27(34)25(32)29(24)38-28-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(28)20-14-8-3-9-15-20/h16-20H,1-15H2,(H,35,36,37)/p+1
InChIKeyIJJAJTOQVWBJNR-UHFFFAOYSA-O
XLogP8.59
TPSA66.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 58.59
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': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
CID 163517547
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid
CID 176604292
2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 176605048
1,3,5-tricyclohexyl-2-methoxybenzene
CID 123898644
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid
CID 176604931
1,3,5-tricyclohexyl-2-methylperoxybenzene
CID 145144196
2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate
CID 58341661
1,3,5-tricyclohexyl-2-methylbenzene;(2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium
CID 165070068
2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 176603049
(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate
CID 121355107
2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate
CID 176603985
1,3,5-tricyclopentylbenzene
CID 611596

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium (CID 140868248) is [2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium is O=S(=O)([OH2+])c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium?
The InChIKey is IJJAJTOQVWBJNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H36F4O4S/c31-24-26(33)30(39(35,36)37)27(34)25(32)29(24)38-28-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(28)20-14-8-3-9-15-20/h16-20H,1-15H2,(H,35,36,37)/p+1.
What are the key properties of [2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium?
[2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium has a molecular weight of 569.68 g/mol, XLogP of 8.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium is sourced from PubChem (CID 140868248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).