4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonate

C31H38F3O6S2- — CID 176603462

IUPAC4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonate
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)/p-1
InChIKeyRGFQFHQDMQCDDR-UHFFFAOYSA-M
MW627.77 g/mol
LogP8.52
Rot. Bonds7

About 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonate

4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonate (PubChem CID 176603462) has the molecular formula C31H38F3O6S2- and a molecular weight of 627.77 g/mol. Its IUPAC name is 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonate
PubChem CID176603462
Molecular FormulaC31H38F3O6S2-
Molecular Weight627.77 g/mol
Exact Mass627.21
IUPAC Name4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonate
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)/p-1
InChIKeyRGFQFHQDMQCDDR-UHFFFAOYSA-M
XLogP8.52
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 58.52
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonate (CID 176603462) is 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonate 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)benzenesulfonate?
The InChIKey is RGFQFHQDMQCDDR-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonate?
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonate has a molecular weight of 627.77 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 176603462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).