difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium

C43H47F5O6S3 — CID 159157264

IUPACdifluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium
SMILESFc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=S(=O)([O-])C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C25H36F2O6S2.C18H12F3S/c26-25(27,34(28,29)30)35(31,32)33-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h16-20H,1-15H2,(H,28,29,30);1-12H/q;+1/p-1
InChIKeyKKAWCJKBEJXYIM-UHFFFAOYSA-M
MW851.03 g/mol
LogP11.83
Rot. Bonds10

About difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium

difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium (PubChem CID 159157264) has the molecular formula C43H47F5O6S3 and a molecular weight of 851.03 g/mol. Its IUPAC name is difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Namedifluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium
PubChem CID159157264
Molecular FormulaC43H47F5O6S3
Molecular Weight851.03 g/mol
Exact Mass850.25
IUPAC Namedifluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium
SMILESFc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=S(=O)([O-])C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C25H36F2O6S2.C18H12F3S/c26-25(27,34(28,29)30)35(31,32)33-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h16-20H,1-15H2,(H,28,29,30);1-12H/q;+1/p-1
InChIKeyKKAWCJKBEJXYIM-UHFFFAOYSA-M
XLogP11.83
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.03
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium?
The IUPAC name of difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium (CID 159157264) is difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium.
What is the SMILES notation for difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium?
The canonical SMILES for difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium is Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=S(=O)([O-])C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium?
The InChIKey is KKAWCJKBEJXYIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36F2O6S2.C18H12F3S/c26-25(27,34(28,29)30)35(31,32)33-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h16-20H,1-15H2,(H,28,29,30);1-12H/q;+1/p-1.
What are the key properties of difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium?
difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium has a molecular weight of 851.03 g/mol, XLogP of 11.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 159157264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).