(4-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate

C48H40F16O9S4 — CID 158128673

IUPAC(4-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate
SMILESCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C22H23OS.C19H17S.C4HF9O4S.C3HF7O4S/c1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;5-1(6,7)2(8,9)17-3(10,11)4(12,13)18(14,15)16;4-1(5,14-3(8,9)10)2(6,7)15(11,12)13/h4-17H,2-3,18H2,1H3;2-15H,1H3;(H,14,15,16);(H,11,12,13)/q2*+1;;/p-2
InChIKeyFSMOMXWVXZPPKF-UHFFFAOYSA-L
MW1193.07 g/mol
LogP14.19
Rot. Bonds17

About (4-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate

(4-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate (PubChem CID 158128673) has the molecular formula C48H40F16O9S4 and a molecular weight of 1193.07 g/mol. Its IUPAC name is (4-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate.

Molecular Properties

Compound Name(4-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate
PubChem CID158128673
Molecular FormulaC48H40F16O9S4
Molecular Weight1193.07 g/mol
Exact Mass1192.13
IUPAC Name(4-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate
SMILESCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C22H23OS.C19H17S.C4HF9O4S.C3HF7O4S/c1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;5-1(6,7)2(8,9)17-3(10,11)4(12,13)18(14,15)16;4-1(5,14-3(8,9)10)2(6,7)15(11,12)13/h4-17H,2-3,18H2,1H3;2-15H,1H3;(H,14,15,16);(H,11,12,13)/q2*+1;;/p-2
InChIKeyFSMOMXWVXZPPKF-UHFFFAOYSA-L
XLogP14.19
TPSA142.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.07
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate?
The IUPAC name of (4-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate (CID 158128673) is (4-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate.
What is the SMILES notation for (4-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate?
The canonical SMILES for (4-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate is CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)F.
What is the InChIKey of (4-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate?
The InChIKey is FSMOMXWVXZPPKF-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H23OS.C19H17S.C4HF9O4S.C3HF7O4S/c1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;5-1(6,7)2(8,9)17-3(10,11)4(12,13)18(14,15)16;4-1(5,14-3(8,9)10)2(6,7)15(11,12)13/h4-17H,2-3,18H2,1H3;2-15H,1H3;(H,14,15,16);(H,11,12,13)/q2*+1;;/p-2.
What are the key properties of (4-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate?
(4-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate has a molecular weight of 1193.07 g/mol, XLogP of 14.19, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate is sourced from PubChem (CID 158128673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).