bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium

C168H138F15O15S11+3 — CID 161000227

IUPACbis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium
SMILESCC(F)(F)CC12c3ccccc3C(c3ccccc31)c1ccccc12.CC(F)(F)CC12c3ccccc3C(c3ccccc31)c1ccccc12.CC(F)(F)CC12c3ccccc3C(c3ccccc31)c1ccccc12.CS(=O)(=O)c1c(F)cc([S+](c2ccccc2)c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1F.CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.Cc1cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1.O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/3C23H18F2.C22H20F3O4S3.C20H15F4O4S3.C20H17O2S2.C19H17O2S2.C18H16F2O3S/c3*1-22(24,25)14-23-18-11-5-2-8-15(18)21(16-9-3-6-12-19(16)23)17-10-4-7-13-20(17)23;1-15-10-16(22(23,24)25)12-19(11-15)30(17-6-4-8-20(13-17)31(2,26)27)18-7-5-9-21(14-18)32(3,28)29;1-30(25,26)19-15(21)8-13(9-16(19)22)29(12-6-4-3-5-7-12)14-10-17(23)20(18(24)11-14)31(2,27)28;1-24(21,22)18-12-10-17(11-13-18)23-19-8-4-2-6-15(19)14-16-7-3-5-9-20(16)23;1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;19-18(20,24(21,22)23)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16/h3*2-13,21H,14H2,1H3;4-14H,1-3H3;3-11H,1-2H3;2-13H,14H2,1H3;2-15H,1H3;1-8,11,16-17H,9-10H2,(H,21,22,23)/q;;;4*+1;/p-1
InChIKeyTVTTVLZHTDOGFE-UHFFFAOYSA-M
MW3034.64 g/mol
LogP38.77
Rot. Bonds25

About bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium

bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium (PubChem CID 161000227) has the molecular formula C168H138F15O15S11+3 and a molecular weight of 3034.64 g/mol. Its IUPAC name is bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium.

Molecular Properties

Compound Namebis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium
PubChem CID161000227
Molecular FormulaC168H138F15O15S11+3
Molecular Weight3034.64 g/mol
Exact Mass3031.67
IUPAC Namebis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium
SMILESCC(F)(F)CC12c3ccccc3C(c3ccccc31)c1ccccc12.CC(F)(F)CC12c3ccccc3C(c3ccccc31)c1ccccc12.CC(F)(F)CC12c3ccccc3C(c3ccccc31)c1ccccc12.CS(=O)(=O)c1c(F)cc([S+](c2ccccc2)c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1F.CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.Cc1cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1.O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/3C23H18F2.C22H20F3O4S3.C20H15F4O4S3.C20H17O2S2.C19H17O2S2.C18H16F2O3S/c3*1-22(24,25)14-23-18-11-5-2-8-15(18)21(16-9-3-6-12-19(16)23)17-10-4-7-13-20(17)23;1-15-10-16(22(23,24)25)12-19(11-15)30(17-6-4-8-20(13-17)31(2,26)27)18-7-5-9-21(14-18)32(3,28)29;1-30(25,26)19-15(21)8-13(9-16(19)22)29(12-6-4-3-5-7-12)14-10-17(23)20(18(24)11-14)31(2,27)28;1-24(21,22)18-12-10-17(11-13-18)23-19-8-4-2-6-15(19)14-16-7-3-5-9-20(16)23;1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;19-18(20,24(21,22)23)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16/h3*2-13,21H,14H2,1H3;4-14H,1-3H3;3-11H,1-2H3;2-13H,14H2,1H3;2-15H,1H3;1-8,11,16-17H,9-10H2,(H,21,22,23)/q;;;4*+1;/p-1
InChIKeyTVTTVLZHTDOGFE-UHFFFAOYSA-M
XLogP38.77
TPSA262.04 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003034.64
LogP ≤ 538.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium?
The IUPAC name of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium (CID 161000227) is bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium.
What is the SMILES notation for bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium?
The canonical SMILES for bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium is CC(F)(F)CC12c3ccccc3C(c3ccccc31)c1ccccc12.CC(F)(F)CC12c3ccccc3C(c3ccccc31)c1ccccc12.CC(F)(F)CC12c3ccccc3C(c3ccccc31)c1ccccc12.CS(=O)(=O)c1c(F)cc([S+](c2ccccc2)c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1F.CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.Cc1cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1.O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium?
The InChIKey is TVTTVLZHTDOGFE-UHFFFAOYSA-M. The full InChI is InChI=1S/3C23H18F2.C22H20F3O4S3.C20H15F4O4S3.C20H17O2S2.C19H17O2S2.C18H16F2O3S/c3*1-22(24,25)14-23-18-11-5-2-8-15(18)21(16-9-3-6-12-19(16)23)17-10-4-7-13-20(17)23;1-15-10-16(22(23,24)25)12-19(11-15)30(17-6-4-8-20(13-17)31(2,26)27)18-7-5-9-21(14-18)32(3,28)29;1-30(25,26)19-15(21)8-13(9-16(19)22)29(12-6-4-3-5-7-12)14-10-17(23)20(18(24)11-14)31(2,27)28;1-24(21,22)18-12-10-17(11-13-18)23-19-8-4-2-6-15(19)14-16-7-3-5-9-20(16)23;1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;19-18(20,24(21,22)23)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16/h3*2-13,21H,14H2,1H3;4-14H,1-3H3;3-11H,1-2H3;2-13H,14H2,1H3;2-15H,1H3;1-8,11,16-17H,9-10H2,(H,21,22,23)/q;;;4*+1;/p-1.
What are the key properties of bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium?
bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium has a molecular weight of 3034.64 g/mol, XLogP of 38.77, 25 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;tris(1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene);1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium is sourced from PubChem (CID 161000227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).