[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium

C85H107F6O25S5- — CID 158190643

About [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium

[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium (PubChem CID 158190643) has the molecular formula C85H107F6O25S5- and a molecular weight of 1803.09 g/mol. Its IUPAC name is [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
• PubChem CID: 158190643
• Molecular Formula: C85H107F6O25S5-
• Molecular Weight: 1803.09 g/mol
• Exact Mass: 1801.56
• IUPAC Name: [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
• SMILES: CC(OCCC1CCCCC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCCC1
• InChI: InChI=1S/C28H33O2S.C27H29O2S.3C10H16F2O7S/c1-23(29-22-21-24-11-5-2-6-12-24)30-25-17-19-28(20-18-25)31(26-13-7-3-8-14-26)27-15-9-4-10-16-27;1-2-27(20-10-5-11-21-27)29-26(28)22-16-18-25(19-17-22)30(23-12-6-3-7-13-23)24-14-8-4-9-15-24;3*1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17/h3-4,7-10,13-20,23-24H,2,5-6,11-12,21-22H2,1H3;3-4,6-9,12-19H,2,5,10-11,20-21H2,1H3;3*4-6H2,1-3H3,(H,15,16,17)/q2*+1;;;/p-3
• InChIKey: FZSCFTIKXGHTPW-UHFFFAOYSA-K
• XLogP: 16.49
• TPSA: 374.16 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 36
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1803.09
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium?

The IUPAC name of [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium (CID 158190643) is [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium.

What is the SMILES notation for [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium?

The canonical SMILES for [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium is CC(OCCC1CCCCC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCCC1.

What is the InChIKey of [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium?

The InChIKey is FZSCFTIKXGHTPW-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H33O2S.C27H29O2S.3C10H16F2O7S/c1-23(29-22-21-24-11-5-2-6-12-24)30-25-17-19-28(20-18-25)31(26-13-7-3-8-14-26)27-15-9-4-10-16-27;1-2-27(20-10-5-11-21-27)29-26(28)22-16-18-25(19-17-22)30(23-12-6-3-7-13-23)24-14-8-4-9-15-24;3*1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17/h3-4,7-10,13-20,23-24H,2,5-6,11-12,21-22H2,1H3;3-4,6-9,12-19H,2,5,10-11,20-21H2,1H3;3*4-6H2,1-3H3,(H,15,16,17)/q2*+1;;;/p-3.

What are the key properties of [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium?

[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium has a molecular weight of 1803.09 g/mol, XLogP of 16.49, 36 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 158190643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).