1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;triphenylsulfanium

C113H118F2O27S8 — CID 161075822

About 1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;triphenylsulfanium

1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;triphenylsulfanium (PubChem CID 161075822) has the molecular formula C113H118F2O27S8 and a molecular weight of 2202.69 g/mol. Its IUPAC name is 1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;triphenylsulfanium.

Molecular Properties

• Compound Name: 1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;triphenylsulfanium
• PubChem CID: 161075822
• Molecular Formula: C113H118F2O27S8
• Molecular Weight: 2202.69 g/mol
• Exact Mass: 2200.56
• IUPAC Name: 1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;triphenylsulfanium
• SMILES: CCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCC1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)CCCCC1.O=C(CS(=O)(=O)[O-])OC1C2CC3C1OS(=O)(=O)C3C2.O=C(CS(=O)(=O)[O-])OC1C2CC3C1OS(=O)(=O)C3C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C29H33O3S.C19H16F2O5S.C18H15S.2C9H12O8S2/c1-22-19-26(33(24-13-7-4-8-14-24)25-15-9-5-10-16-25)20-23(2)28(22)31-21-27(30)32-29(3)17-11-6-12-18-29;1-4-29(17-11-12-18-29)32-27(30)21-31-28-22(2)19-26(20-23(28)3)33(24-13-7-5-8-14-24)25-15-9-6-10-16-25;20-19(21,27(23,24)25)10-26-18(22)16-9-15-11-5-1-3-7-13(11)17(16)14-8-4-2-6-12(14)15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*10-7(3-18(11,12)13)16-8-4-1-5-6(2-4)19(14,15)17-9(5)8/h4-5,7-10,13-16,19-20H,6,11-12,17-18,21H2,1-3H3;5-10,13-16,19-20H,4,11-12,17-18,21H2,1-3H3;1-8,15-17H,9-10H2,(H,23,24,25);1-15H;2*4-6,8-9H,1-3H2,(H,11,12,13)/q2*+1;;+1;;/p-3
• InChIKey: UFGJCTYDPYESFA-UHFFFAOYSA-K
• XLogP: 18.99
• TPSA: 408.30 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2202.69
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;triphenylsulfanium?

The IUPAC name of 1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;triphenylsulfanium (CID 161075822) is 1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;triphenylsulfanium.

What is the SMILES notation for 1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;triphenylsulfanium?

The canonical SMILES for 1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;triphenylsulfanium is CCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCC1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)CCCCC1.O=C(CS(=O)(=O)[O-])OC1C2CC3C1OS(=O)(=O)C3C2.O=C(CS(=O)(=O)[O-])OC1C2CC3C1OS(=O)(=O)C3C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;triphenylsulfanium?

The InChIKey is UFGJCTYDPYESFA-UHFFFAOYSA-K. The full InChI is InChI=1S/2C29H33O3S.C19H16F2O5S.C18H15S.2C9H12O8S2/c1-22-19-26(33(24-13-7-4-8-14-24)25-15-9-5-10-16-25)20-23(2)28(22)31-21-27(30)32-29(3)17-11-6-12-18-29;1-4-29(17-11-12-18-29)32-27(30)21-31-28-22(2)19-26(20-23(28)3)33(24-13-7-5-8-14-24)25-15-9-6-10-16-25;20-19(21,27(23,24)25)10-26-18(22)16-9-15-11-5-1-3-7-13(11)17(16)14-8-4-2-6-12(14)15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*10-7(3-18(11,12)13)16-8-4-1-5-6(2-4)19(14,15)17-9(5)8/h4-5,7-10,13-16,19-20H,6,11-12,17-18,21H2,1-3H3;5-10,13-16,19-20H,4,11-12,17-18,21H2,1-3H3;1-8,15-17H,9-10H2,(H,23,24,25);1-15H;2*4-6,8-9H,1-3H2,(H,11,12,13)/q2*+1;;+1;;/p-3.

What are the key properties of 1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;triphenylsulfanium?

1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;triphenylsulfanium has a molecular weight of 2202.69 g/mol, XLogP of 18.99, 28 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;triphenylsulfanium is sourced from PubChem (CID 161075822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).