4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium

C105H93F9O12S6 — CID 159966980

IUPAC4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium
SMILESCCC(C)c1c(F)c(F)c(Oc2cc(F)c(S(=O)(=O)[O-])c(F)c2)c(F)c1F.CCC(C)c1ccc(OCCc2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(Oc2ccc(S(=O)(=O)[O-])cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C18H12F3S.C18H22O4S.C18H15S.C16H12F6O4S.C16H18O4S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-3-14(2)16-6-8-17(9-7-16)22-13-12-15-4-10-18(11-5-15)23(19,20)21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6(2)10-11(19)13(21)15(14(22)12(10)20)26-7-4-8(17)16(9(18)5-7)27(23,24)25;1-3-12(2)13-4-6-14(7-5-13)20-15-8-10-16(11-9-15)21(17,18)19/h2-15H,1H3;1-12H;4-11,14H,3,12-13H2,1-2H3,(H,19,20,21);1-15H;4-6H,3H2,1-2H3,(H,23,24,25);4-12H,3H2,1-2H3,(H,17,18,19)/q2*+1;;+1;;/p-3
InChIKeyOEBCSXCGFRTPDO-UHFFFAOYSA-K
MW1910.27 g/mol
LogP27.43
Rot. Bonds26

About 4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium

4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium (PubChem CID 159966980) has the molecular formula C105H93F9O12S6 and a molecular weight of 1910.27 g/mol. Its IUPAC name is 4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium
PubChem CID159966980
Molecular FormulaC105H93F9O12S6
Molecular Weight1910.27 g/mol
Exact Mass1908.48
IUPAC Name4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium
SMILESCCC(C)c1c(F)c(F)c(Oc2cc(F)c(S(=O)(=O)[O-])c(F)c2)c(F)c1F.CCC(C)c1ccc(OCCc2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(Oc2ccc(S(=O)(=O)[O-])cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C18H12F3S.C18H22O4S.C18H15S.C16H12F6O4S.C16H18O4S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-3-14(2)16-6-8-17(9-7-16)22-13-12-15-4-10-18(11-5-15)23(19,20)21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6(2)10-11(19)13(21)15(14(22)12(10)20)26-7-4-8(17)16(9(18)5-7)27(23,24)25;1-3-12(2)13-4-6-14(7-5-13)20-15-8-10-16(11-9-15)21(17,18)19/h2-15H,1H3;1-12H;4-11,14H,3,12-13H2,1-2H3,(H,19,20,21);1-15H;4-6H,3H2,1-2H3,(H,23,24,25);4-12H,3H2,1-2H3,(H,17,18,19)/q2*+1;;+1;;/p-3
InChIKeyOEBCSXCGFRTPDO-UHFFFAOYSA-K
XLogP27.43
TPSA199.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001910.27
LogP ≤ 527.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium?
The IUPAC name of 4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium (CID 159966980) is 4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium.
What is the SMILES notation for 4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium?
The canonical SMILES for 4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium is CCC(C)c1c(F)c(F)c(Oc2cc(F)c(S(=O)(=O)[O-])c(F)c2)c(F)c1F.CCC(C)c1ccc(OCCc2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(Oc2ccc(S(=O)(=O)[O-])cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium?
The InChIKey is OEBCSXCGFRTPDO-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H17S.C18H12F3S.C18H22O4S.C18H15S.C16H12F6O4S.C16H18O4S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-3-14(2)16-6-8-17(9-7-16)22-13-12-15-4-10-18(11-5-15)23(19,20)21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6(2)10-11(19)13(21)15(14(22)12(10)20)26-7-4-8(17)16(9(18)5-7)27(23,24)25;1-3-12(2)13-4-6-14(7-5-13)20-15-8-10-16(11-9-15)21(17,18)19/h2-15H,1H3;1-12H;4-11,14H,3,12-13H2,1-2H3,(H,19,20,21);1-15H;4-6H,3H2,1-2H3,(H,23,24,25);4-12H,3H2,1-2H3,(H,17,18,19)/q2*+1;;+1;;/p-3.
What are the key properties of 4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium?
4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium has a molecular weight of 1910.27 g/mol, XLogP of 27.43, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 159966980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).