[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium

C79H94F10O18S4 — CID 157496902

IUPAC[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
SMILESCC(OCCC1CCCCC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCCC1
InChIInChI=1S/C28H33O2S.C27H29O2S.2C12H17F5O7S/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;2*1-4-10(2,3)9(19)23-6-5-7(18)24-8(11(13,14)15)12(16,17)25(20,21)22/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;2*8H,4-6H2,1-3H3,(H,20,21,22)/q2*+1;;/p-2
InChIKeyBXYDPAVXLMDWTK-UHFFFAOYSA-L
MW1649.85 g/mol
LogP18.48
Rot. Bonds31

About [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium

[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium (PubChem CID 157496902) has the molecular formula C79H94F10O18S4 and a molecular weight of 1649.85 g/mol. Its IUPAC name is [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
PubChem CID157496902
Molecular FormulaC79H94F10O18S4
Molecular Weight1649.85 g/mol
Exact Mass1648.52
IUPAC Name[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
SMILESCC(OCCC1CCCCC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCCC1
InChIInChI=1S/C28H33O2S.C27H29O2S.2C12H17F5O7S/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;2*1-4-10(2,3)9(19)23-6-5-7(18)24-8(11(13,14)15)12(16,17)25(20,21)22/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;2*8H,4-6H2,1-3H3,(H,20,21,22)/q2*+1;;/p-2
InChIKeyBXYDPAVXLMDWTK-UHFFFAOYSA-L
XLogP18.48
TPSA264.36 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001649.85
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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': 'het-C-het_not_in_ring', '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-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium (CID 157496902) is [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium is CC(OCCC1CCCCC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)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;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium?
The InChIKey is BXYDPAVXLMDWTK-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H33O2S.C27H29O2S.2C12H17F5O7S/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;2*1-4-10(2,3)9(19)23-6-5-7(18)24-8(11(13,14)15)12(16,17)25(20,21)22/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;2*8H,4-6H2,1-3H3,(H,20,21,22)/q2*+1;;/p-2.
What are the key properties of [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium?
[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium has a molecular weight of 1649.85 g/mol, XLogP of 18.48, 31 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 157496902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).