4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid

C36H44F6O6S2 — CID 176604668

IUPAC4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1c(C(F)(F)F)c2c(c(OS(=O)(=O)c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)c1C(F)(F)F)CCCC2
InChIInChI=1S/C36H44F6O6S2/c37-35(38,39)30-26-18-10-11-19-27(26)32(31(36(40,41)42)34(30)49(43,44)45)48-50(46,47)33-28(23-14-6-2-7-15-23)20-25(22-12-4-1-5-13-22)21-29(33)24-16-8-3-9-17-24/h20-24H,1-19H2,(H,43,44,45)
InChIKeyQIXSETPLCWUJKA-UHFFFAOYSA-N
MW750.86 g/mol
LogP10.76
Rot. Bonds7

About 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid

4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid (PubChem CID 176604668) has the molecular formula C36H44F6O6S2 and a molecular weight of 750.86 g/mol. Its IUPAC name is 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
PubChem CID176604668
Molecular FormulaC36H44F6O6S2
Molecular Weight750.86 g/mol
Exact Mass750.25
IUPAC Name4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1c(C(F)(F)F)c2c(c(OS(=O)(=O)c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)c1C(F)(F)F)CCCC2
InChIInChI=1S/C36H44F6O6S2/c37-35(38,39)30-26-18-10-11-19-27(26)32(31(36(40,41)42)34(30)49(43,44)45)48-50(46,47)33-28(23-14-6-2-7-15-23)20-25(22-12-4-1-5-13-22)21-29(33)24-16-8-3-9-17-24/h20-24H,1-19H2,(H,43,44,45)
InChIKeyQIXSETPLCWUJKA-UHFFFAOYSA-N
XLogP10.76
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.86
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 176605048
3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate
CID 176603807
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid
CID 176603695
5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid
CID 122501593
4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid
CID 170530221
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonate
CID 176603694
4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid
CID 176725469
(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-tricyclopropylphenoxy)benzenesulfonic acid
CID 176604292
(2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate
CID 162594559
methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
CID 163517547
phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid
CID 171931918

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The IUPAC name of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid (CID 176604668) is 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid.
What is the SMILES notation for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The canonical SMILES for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid is O=S(=O)(O)c1c(C(F)(F)F)c2c(c(OS(=O)(=O)c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)c1C(F)(F)F)CCCC2.
What is the InChIKey of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The InChIKey is QIXSETPLCWUJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F6O6S2/c37-35(38,39)30-26-18-10-11-19-27(26)32(31(36(40,41)42)34(30)49(43,44)45)48-50(46,47)33-28(23-14-6-2-7-15-23)20-25(22-12-4-1-5-13-22)21-29(33)24-16-8-3-9-17-24/h20-24H,1-19H2,(H,43,44,45).
What are the key properties of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid has a molecular weight of 750.86 g/mol, XLogP of 10.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid is sourced from PubChem (CID 176604668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).