3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C33H34F6O6S3 — CID 154594493

IUPAC3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc([S+](c2ccc(C3CCCCC3)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C33H34F6O6S3/c34-31(35,32(36,37)47(40,41)42)33(38,39)48(43,44)45-27-15-21-30(22-16-27)46(28-17-11-25(12-18-28)23-7-3-1-4-8-23)29-19-13-26(14-20-29)24-9-5-2-6-10-24/h11-24H,1-10H2
InChIKeyYBWPULUGYLKCBE-UHFFFAOYSA-N
MW736.82 g/mol
LogP8.95
Rot. Bonds11

About 3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 154594493) has the molecular formula C33H34F6O6S3 and a molecular weight of 736.82 g/mol. Its IUPAC name is 3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
PubChem CID154594493
Molecular FormulaC33H34F6O6S3
Molecular Weight736.82 g/mol
Exact Mass736.14
IUPAC Name3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc([S+](c2ccc(C3CCCCC3)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C33H34F6O6S3/c34-31(35,32(36,37)47(40,41)42)33(38,39)48(43,44)45-27-15-21-30(22-16-27)46(28-17-11-25(12-18-28)23-7-3-1-4-8-23)29-19-13-26(14-20-29)24-9-5-2-6-10-24/h11-24H,1-10H2
InChIKeyYBWPULUGYLKCBE-UHFFFAOYSA-N
XLogP8.95
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.82
LogP ≤ 58.95
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate with MolForge

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Related Compounds

[2-[4-(4-Methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate
CID 135015512
[4-[2-[4-(4-Tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate
CID 19006644
[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863624
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671
(4-Hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22389963
Bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22635217
Bis(p-hydroxyphenyl)(p-methylphenyl)sulfonium trifluoromethanesulfonate
CID 22901781
Bis(4-hydroxyphenyl)-phenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 23132909
[4-(1,1,2,2,3,5,5,6,6,6-Decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate
CID 56637489
Bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium
CID 57638533
1-[(E)-4-(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]-4-phenylperoxysulfanylbut-1-enyl]-4-(2-methylpropyl)benzene
CID 57702358

Frequently Asked Questions

What is the IUPAC name of 3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of 3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 154594493) is 3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for 3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for 3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc([S+](c2ccc(C3CCCCC3)cc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is YBWPULUGYLKCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F6O6S3/c34-31(35,32(36,37)47(40,41)42)33(38,39)48(43,44)45-27-15-21-30(22-16-27)46(28-17-11-25(12-18-28)23-7-3-1-4-8-23)29-19-13-26(14-20-29)24-9-5-2-6-10-24/h11-24H,1-10H2.
What are the key properties of 3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 736.82 g/mol, XLogP of 8.95, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 154594493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).