4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid

C31H39F3O6S3 — CID 176603695

IUPAC4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(SC(F)(F)F)c1
InChIInChI=1S/C31H39F3O6S3/c32-31(33,34)41-29-20-25(42(35,36)37)16-17-28(29)40-43(38,39)30-26(22-12-6-2-7-13-22)18-24(21-10-4-1-5-11-21)19-27(30)23-14-8-3-9-15-23/h16-23H,1-15H2,(H,35,36,37)
InChIKeyYHVNHZXEUOTAAQ-UHFFFAOYSA-N
MW660.84 g/mol
LogP9.46
Rot. Bonds8

About 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid

4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid (PubChem CID 176603695) has the molecular formula C31H39F3O6S3 and a molecular weight of 660.84 g/mol. Its IUPAC name is 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid
PubChem CID176603695
Molecular FormulaC31H39F3O6S3
Molecular Weight660.84 g/mol
Exact Mass660.19
IUPAC Name4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(SC(F)(F)F)c1
InChIInChI=1S/C31H39F3O6S3/c32-31(33,34)41-29-20-25(42(35,36)37)16-17-28(29)40-43(38,39)30-26(22-12-6-2-7-13-22)18-24(21-10-4-1-5-11-21)19-27(30)23-14-8-3-9-15-23/h16-23H,1-15H2,(H,35,36,37)
InChIKeyYHVNHZXEUOTAAQ-UHFFFAOYSA-N
XLogP9.46
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonate
CID 176603694
3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate
CID 176603807
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CID 176604668
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
2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 176605048
phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid
CID 171931918
2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid
CID 177111573
1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate
CID 154615088
2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate
CID 58341661
4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid
CID 176725469
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfophenoxy)benzenesulfonate
CID 58341657

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid?
The IUPAC name of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid (CID 176603695) is 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(SC(F)(F)F)c1.
What is the InChIKey of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid?
The InChIKey is YHVNHZXEUOTAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3O6S3/c32-31(33,34)41-29-20-25(42(35,36)37)16-17-28(29)40-43(38,39)30-26(22-12-6-2-7-13-22)18-24(21-10-4-1-5-11-21)19-27(30)23-14-8-3-9-15-23/h16-23H,1-15H2,(H,35,36,37).
What are the key properties of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid?
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid has a molecular weight of 660.84 g/mol, XLogP of 9.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 176603695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).