tris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium

C100H110F12O23S6 — CID 158269533

IUPACtris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium
SMILESCC1CC(c2ccc([S+](c3ccccc3)c3ccc(C4CC(C)CC(C)(C)C4)cc3)cc2)CC(C)(C)C1.CC1CC(c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC(C)(C)C1.COC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-].FC(F)(F)COc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C36H47S.C27H31S.C22H17F6O2S.3C5H6F2O7S/c1-26-20-30(24-35(3,4)22-26)28-12-16-33(17-13-28)37(32-10-8-7-9-11-32)34-18-14-29(15-19-34)31-21-27(2)23-36(5,6)25-31;1-21-18-23(20-27(2,3)19-21)22-14-16-26(17-15-22)28(24-10-6-4-7-11-24)25-12-8-5-9-13-25;23-21(24,25)14-29-16-6-10-19(11-7-16)31(18-4-2-1-3-5-18)20-12-8-17(9-13-20)30-15-22(26,27)28;3*1-13-3(8)2-14-4(9)5(6,7)15(10,11)12/h7-19,26-27,30-31H,20-25H2,1-6H3;4-17,21,23H,18-20H2,1-3H3;1-13H,14-15H2;3*2H2,1H3,(H,10,11,12)/q3*+1;;;/p-3
InChIKeyGIVWNRRSDNXJGZ-UHFFFAOYSA-K
MW2100.33 g/mol
LogP21.54
Rot. Bonds28

About tris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium

tris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium (PubChem CID 158269533) has the molecular formula C100H110F12O23S6 and a molecular weight of 2100.33 g/mol. Its IUPAC name is tris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium.

Molecular Properties

Compound Nametris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium
PubChem CID158269533
Molecular FormulaC100H110F12O23S6
Molecular Weight2100.33 g/mol
Exact Mass2098.56
IUPAC Nametris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium
SMILESCC1CC(c2ccc([S+](c3ccccc3)c3ccc(C4CC(C)CC(C)(C)C4)cc3)cc2)CC(C)(C)C1.CC1CC(c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC(C)(C)C1.COC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-].FC(F)(F)COc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C36H47S.C27H31S.C22H17F6O2S.3C5H6F2O7S/c1-26-20-30(24-35(3,4)22-26)28-12-16-33(17-13-28)37(32-10-8-7-9-11-32)34-18-14-29(15-19-34)31-21-27(2)23-36(5,6)25-31;1-21-18-23(20-27(2,3)19-21)22-14-16-26(17-15-22)28(24-10-6-4-7-11-24)25-12-8-5-9-13-25;23-21(24,25)14-29-16-6-10-19(11-7-16)31(18-4-2-1-3-5-18)20-12-8-17(9-13-20)30-15-22(26,27)28;3*1-13-3(8)2-14-4(9)5(6,7)15(10,11)12/h7-19,26-27,30-31H,20-25H2,1-6H3;4-17,21,23H,18-20H2,1-3H3;1-13H,14-15H2;3*2H2,1H3,(H,10,11,12)/q3*+1;;;/p-3
InChIKeyGIVWNRRSDNXJGZ-UHFFFAOYSA-K
XLogP21.54
TPSA347.86 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002100.33
LogP ≤ 521.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium with MolForge

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

Launch Full Analysis

Related Compounds

[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863624
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671
[2,6-Dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22057148
[4-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22057167
[4-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
CID 22057219
2,4-Bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 22057329
[2,6-Dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
CID 22057508
(2-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901765
Bis(4-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901789
(3-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901797
(4-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901804

Frequently Asked Questions

What is the IUPAC name of tris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium?
The IUPAC name of tris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium (CID 158269533) is tris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium.
What is the SMILES notation for tris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium?
The canonical SMILES for tris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium is CC1CC(c2ccc([S+](c3ccccc3)c3ccc(C4CC(C)CC(C)(C)C4)cc3)cc2)CC(C)(C)C1.CC1CC(c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC(C)(C)C1.COC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-].FC(F)(F)COc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)F)cc2)cc1.
What is the InChIKey of tris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium?
The InChIKey is GIVWNRRSDNXJGZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C36H47S.C27H31S.C22H17F6O2S.3C5H6F2O7S/c1-26-20-30(24-35(3,4)22-26)28-12-16-33(17-13-28)37(32-10-8-7-9-11-32)34-18-14-29(15-19-34)31-21-27(2)23-36(5,6)25-31;1-21-18-23(20-27(2,3)19-21)22-14-16-26(17-15-22)28(24-10-6-4-7-11-24)25-12-8-5-9-13-25;23-21(24,25)14-29-16-6-10-19(11-7-16)31(18-4-2-1-3-5-18)20-12-8-17(9-13-20)30-15-22(26,27)28;3*1-13-3(8)2-14-4(9)5(6,7)15(10,11)12/h7-19,26-27,30-31H,20-25H2,1-6H3;4-17,21,23H,18-20H2,1-3H3;1-13H,14-15H2;3*2H2,1H3,(H,10,11,12)/q3*+1;;;/p-3.
What are the key properties of tris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium?
tris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium has a molecular weight of 2100.33 g/mol, XLogP of 21.54, 28 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)-2-oxoethanesulfonate);diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;phenyl-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium is sourced from PubChem (CID 158269533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).