4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate

C32H37F6O6S4- — CID 176603137

IUPAC4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(SC(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C32H38F6O6S4/c33-31(34,35)45-28-26(16-17-27(47(39,40)41)29(28)46-32(36,37)38)44-48(42,43)30-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(30)22-14-8-3-9-15-22/h16-22H,1-15H2,(H,39,40,41)/p-1
InChIKeyHLCADDCOJQFDHU-UHFFFAOYSA-M
MW759.90 g/mol
LogP10.73
Rot. Bonds9

About 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate

4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate (PubChem CID 176603137) has the molecular formula C32H37F6O6S4- and a molecular weight of 759.90 g/mol. Its IUPAC name is 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate.

Molecular Properties

Compound Name4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate
PubChem CID176603137
Molecular FormulaC32H37F6O6S4-
Molecular Weight759.90 g/mol
Exact Mass759.14
IUPAC Name4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(SC(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C32H38F6O6S4/c33-31(34,35)45-28-26(16-17-27(47(39,40)41)29(28)46-32(36,37)38)44-48(42,43)30-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(30)22-14-8-3-9-15-22/h16-22H,1-15H2,(H,39,40,41)/p-1
InChIKeyHLCADDCOJQFDHU-UHFFFAOYSA-M
XLogP10.73
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.90
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate?
The IUPAC name of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate (CID 176603137) is 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate.
What is the SMILES notation for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate?
The canonical SMILES for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate is O=S(=O)([O-])c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(SC(F)(F)F)c1SC(F)(F)F.
What is the InChIKey of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate?
The InChIKey is HLCADDCOJQFDHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H38F6O6S4/c33-31(34,35)45-28-26(16-17-27(47(39,40)41)29(28)46-32(36,37)38)44-48(42,43)30-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(30)22-14-8-3-9-15-22/h16-22H,1-15H2,(H,39,40,41)/p-1.
What are the key properties of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate?
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate has a molecular weight of 759.90 g/mol, XLogP of 10.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,3-bis(trifluoromethylsulfanyl)benzenesulfonate is sourced from PubChem (CID 176603137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).