1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium

C122H124F8O12S6+2 — CID 160548130

IUPAC1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium
SMILESCOc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H36O3S.C21H21O3S.C18H14OS.2C18H15S.C14H18F2O5S.C9H6F6/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,22(18,19)20)13(17)21-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h16-20H,1-15H2,(H,25,26,27);4-15H,1-3H3;1-14H;2*1-15H;6-12H,1-5H2,(H,18,19,20);2-4H,1H3/q;+1;;2*+1;;/p-1
InChIKeyQXRWLLWHQPBVKD-UHFFFAOYSA-M
MW2126.71 g/mol
LogP31.36
Rot. Bonds22

About 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium

1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium (PubChem CID 160548130) has the molecular formula C122H124F8O12S6+2 and a molecular weight of 2126.71 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium
PubChem CID160548130
Molecular FormulaC122H124F8O12S6+2
Molecular Weight2126.71 g/mol
Exact Mass2124.73
IUPAC Name1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium
SMILESCOc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H36O3S.C21H21O3S.C18H14OS.2C18H15S.C14H18F2O5S.C9H6F6/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,22(18,19)20)13(17)21-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h16-20H,1-15H2,(H,25,26,27);4-15H,1-3H3;1-14H;2*1-15H;6-12H,1-5H2,(H,18,19,20);2-4H,1H3/q;+1;;2*+1;;/p-1
InChIKeyQXRWLLWHQPBVKD-UHFFFAOYSA-M
XLogP31.36
TPSA188.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002126.71
LogP ≤ 531.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_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 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium?
The IUPAC name of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium (CID 160548130) is 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium is COc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium?
The InChIKey is QXRWLLWHQPBVKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H36O3S.C21H21O3S.C18H14OS.2C18H15S.C14H18F2O5S.C9H6F6/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,22(18,19)20)13(17)21-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h16-20H,1-15H2,(H,25,26,27);4-15H,1-3H3;1-14H;2*1-15H;6-12H,1-5H2,(H,18,19,20);2-4H,1H3/q;+1;;2*+1;;/p-1.
What are the key properties of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium?
1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium has a molecular weight of 2126.71 g/mol, XLogP of 31.36, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium is sourced from PubChem (CID 160548130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).