4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium

C140H184F8O23S8 — CID 159911260

IUPAC4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
SMILESC.C.C.C.C.C.C.C.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)C(=O)OCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C19H17S.C18H14OS.C18H15S.C15H18F4O6S.C14H16F4O6S.2C9H18O5S.8CH4/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(20)25-7-5-6-24-12-8(16)10(18)13(26(21,22)23)11(19)9(12)17;1-4-14(2,3)13(19)24-6-5-23-11-7(15)9(17)12(25(20,21)22)10(18)8(11)16;2*1-4-9(2,3)8(10)14-6-5-7-15(11,12)13;;;;;;;;/h10-21H,1-9H3;2-15H,1H3;1-14H;1-15H;4-7H2,1-3H3,(H,21,22,23);4-6H2,1-3H3,(H,20,21,22);2*4-7H2,1-3H3,(H,11,12,13);8*1H4/q2*+1;;+1;;;;;;;;;;;;/p-3
InChIKeyNXFBUIHAUBUASU-UHFFFAOYSA-K
MW2643.51 g/mol
LogP35.33
Rot. Bonds39

About 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium

4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium (PubChem CID 159911260) has the molecular formula C140H184F8O23S8 and a molecular weight of 2643.51 g/mol. Its IUPAC name is 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Name4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
PubChem CID159911260
Molecular FormulaC140H184F8O23S8
Molecular Weight2643.51 g/mol
Exact Mass2641.09
IUPAC Name4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
SMILESC.C.C.C.C.C.C.C.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)C(=O)OCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C19H17S.C18H14OS.C18H15S.C15H18F4O6S.C14H16F4O6S.2C9H18O5S.8CH4/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(20)25-7-5-6-24-12-8(16)10(18)13(26(21,22)23)11(19)9(12)17;1-4-14(2,3)13(19)24-6-5-23-11-7(15)9(17)12(25(20,21)22)10(18)8(11)16;2*1-4-9(2,3)8(10)14-6-5-7-15(11,12)13;;;;;;;;/h10-21H,1-9H3;2-15H,1H3;1-14H;1-15H;4-7H2,1-3H3,(H,21,22,23);4-6H2,1-3H3,(H,20,21,22);2*4-7H2,1-3H3,(H,11,12,13);8*1H4/q2*+1;;+1;;;;;;;;;;;;/p-3
InChIKeyNXFBUIHAUBUASU-UHFFFAOYSA-K
XLogP35.33
TPSA372.69 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds39
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002643.51
LogP ≤ 535.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

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': 'halogenated_ring_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-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium (CID 159911260) is 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium is C.C.C.C.C.C.C.C.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)C(=O)OCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The InChIKey is NXFBUIHAUBUASU-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H39S.C19H17S.C18H14OS.C18H15S.C15H18F4O6S.C14H16F4O6S.2C9H18O5S.8CH4/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(20)25-7-5-6-24-12-8(16)10(18)13(26(21,22)23)11(19)9(12)17;1-4-14(2,3)13(19)24-6-5-23-11-7(15)9(17)12(25(20,21)22)10(18)8(11)16;2*1-4-9(2,3)8(10)14-6-5-7-15(11,12)13;;;;;;;;/h10-21H,1-9H3;2-15H,1H3;1-14H;1-15H;4-7H2,1-3H3,(H,21,22,23);4-6H2,1-3H3,(H,20,21,22);2*4-7H2,1-3H3,(H,11,12,13);8*1H4/q2*+1;;+1;;;;;;;;;;;;/p-3.
What are the key properties of 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium has a molecular weight of 2643.51 g/mol, XLogP of 35.33, 39 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 159911260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).