4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonic acid

C31H39F3O6S2 — CID 176603463

IUPAC4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C31H39F3O6S2/c32-31(33,34)28-20-25(16-17-29(28)41(35,36)37)40-42(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)
InChIKeyRGFQFHQDMQCDDR-UHFFFAOYSA-N
MW628.78 g/mol
LogP8.86
Rot. Bonds7

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

4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonic acid (PubChem CID 176603463) has the molecular formula C31H39F3O6S2 and a molecular weight of 628.78 g/mol. Its IUPAC name is 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonic acid
PubChem CID176603463
Molecular FormulaC31H39F3O6S2
Molecular Weight628.78 g/mol
Exact Mass628.21
IUPAC Name4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C31H39F3O6S2/c32-31(33,34)28-20-25(16-17-29(28)41(35,36)37)40-42(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)
InChIKeyRGFQFHQDMQCDDR-UHFFFAOYSA-N
XLogP8.86
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 58.86
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonic acid (CID 176603463) is 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1C(F)(F)F.
What is the InChIKey of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is RGFQFHQDMQCDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3O6S2/c32-31(33,34)28-20-25(16-17-29(28)41(35,36)37)40-42(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-2-(trifluoromethyl)benzenesulfonic acid?
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 628.78 g/mol, XLogP of 8.86, 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-2-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 176603463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).