bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

C94H96F4O12S4 — CID 158185296

IUPACbis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCC1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)CCCCC1.O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/2C29H33O3S.2C18H16F2O3S/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;2*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/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;2*1-8,11,16-17H,9-10H2,(H,21,22,23)/q2*+1;;/p-2
InChIKeyFZBLWJPILIBLIL-UHFFFAOYSA-L
MW1622.05 g/mol
LogP21.71
Rot. Bonds21

About bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 158185296) has the molecular formula C94H96F4O12S4 and a molecular weight of 1622.05 g/mol. Its IUPAC name is bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Namebis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID158185296
Molecular FormulaC94H96F4O12S4
Molecular Weight1622.05 g/mol
Exact Mass1620.57
IUPAC Namebis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCC1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)CCCCC1.O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/2C29H33O3S.2C18H16F2O3S/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;2*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/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;2*1-8,11,16-17H,9-10H2,(H,21,22,23)/q2*+1;;/p-2
InChIKeyFZBLWJPILIBLIL-UHFFFAOYSA-L
XLogP21.71
TPSA185.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001622.05
LogP ≤ 521.71
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(tert-Butoxycarbonylmethoxynaphthyl)-diphenylsulfonium triflate
CID 16213835
2-[4-[3-[4-[4-[3-[4-(2-Methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
CID 9987793
2-[4-[3-[4-[4-[3-[4-(2-Methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
CID 10010454
Methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate
CID 10327967
[4-(3-{4'-[3-(4-Carboxymethoxy-3-methyl-phenylsulfanyl)-propyl]-2,2'-bis-trifluoromethyl-biphenyl-4-yl}-propylsulfanyl)-2-methyl-phenoxy]-acetic acid
CID 10462864
2-[4-[3-[4-[4-[3-[4-(Carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
CID 10462865
[4-(3-{4'-[3-(4-Methoxycarbonylmethoxy-3-methyl-phenylsulfanyl)-propyl]-2,2'-bis-trifluoromethyl-biphenyl-4-yl)-propylsulfanyl)-2-methyl-phenoxy]-acetic acid methyl ester
CID 10463020
2-[4-[2-[Bis[4-[3-(trifluoromethyl)phenyl]phenyl]methylidene]butylsulfanyl]-2-methylphenoxy]acetic acid
CID 21986701
2-[4-[2-Ethoxy-3,3-bis[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 21986901
ethyl 2-[2-methyl-4-[(E)-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
CID 57882836
ethyl 2-[2-methyl-4-[(Z)-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
CID 67375783
Ethyl 2-[2-methyl-4-[3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
CID 67375785

Frequently Asked Questions

What is the IUPAC name of bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (CID 158185296) is bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is CCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCC1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)CCCCC1.O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is FZBLWJPILIBLIL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H33O3S.2C18H16F2O3S/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;2*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/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;2*1-8,11,16-17H,9-10H2,(H,21,22,23)/q2*+1;;/p-2.
What are the key properties of bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 1622.05 g/mol, XLogP of 21.71, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate);[3,5-dimethyl-4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 158185296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).