bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium

C99H95F7O6S4+4 — CID 157451993

IUPACbis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCCC1(OCC(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCC1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)COC1(C)C2CC3CC(C2)CC1C3.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1cc(F)cc([S+](c2ccccc2)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C33H37O3S.C29H33O3S.C19H14F3S.C18H11F4S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)36-31(34)21-35-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-4-29(17-11-12-18-29)31-21-27(30)32-28-22(2)19-26(20-23(28)3)33(24-13-7-5-8-14-24)25-15-9-6-10-16-25;20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;19-12-6-13(20)9-17(8-12)23(16-4-2-1-3-5-16)18-10-14(21)7-15(22)11-18/h4-15,24-27H,16-21H2,1-3H3;5-10,13-16,19-20H,4,11-12,17-18,21H2,1-3H3;1-14H;1-11H/q4*+1
InChIKeyBSXJIJGDDGOGJN-UHFFFAOYSA-N
MW1642.10 g/mol
LogP25.72
Rot. Bonds21

About bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium

bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 157451993) has the molecular formula C99H95F7O6S4+4 and a molecular weight of 1642.10 g/mol. Its IUPAC name is bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Namebis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID157451993
Molecular FormulaC99H95F7O6S4+4
Molecular Weight1642.10 g/mol
Exact Mass1640.59
IUPAC Namebis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCCC1(OCC(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCC1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)COC1(C)C2CC3CC(C2)CC1C3.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1cc(F)cc([S+](c2ccccc2)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C33H37O3S.C29H33O3S.C19H14F3S.C18H11F4S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)36-31(34)21-35-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-4-29(17-11-12-18-29)31-21-27(30)32-28-22(2)19-26(20-23(28)3)33(24-13-7-5-8-14-24)25-15-9-6-10-16-25;20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;19-12-6-13(20)9-17(8-12)23(16-4-2-1-3-5-16)18-10-14(21)7-15(22)11-18/h4-15,24-27H,16-21H2,1-3H3;5-10,13-16,19-20H,4,11-12,17-18,21H2,1-3H3;1-14H;1-11H/q4*+1
InChIKeyBSXJIJGDDGOGJN-UHFFFAOYSA-N
XLogP25.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001642.10
LogP ≤ 525.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-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

2-[4-[[3,5-Bis[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44411767
2-[2-Methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]-2-(3,4,5-trifluorophenyl)ethyl]sulfanylphenoxy]acetic acid
CID 145982798
2-[4-[2-(2,6-Difluorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
CID 145983637
2-[4-[2-[2-Fluoro-6-(trifluoromethyl)phenyl]-1-(4-phenylphenyl)ethyl]sulfanyl-2-methylphenoxy]acetic acid
CID 145984577
2-[4-[2-[2-Fluoro-6-(trifluoromethyl)phenyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
CID 145985229
2-[4-[1-[4-(4-Fluorophenyl)phenyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
CID 145985668
2-[2-Methyl-4-[2-phenyl-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145985994
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
Methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate
CID 10007839
2-[4-[3,3-Bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 10010025
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
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10099115

Frequently Asked Questions

What is the IUPAC name of bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium (CID 157451993) is bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium is CCC1(OCC(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCC1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)COC1(C)C2CC3CC(C2)CC1C3.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1cc(F)cc([S+](c2ccccc2)c2cc(F)cc(F)c2)c1.
What is the InChIKey of bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is BSXJIJGDDGOGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37O3S.C29H33O3S.C19H14F3S.C18H11F4S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)36-31(34)21-35-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-4-29(17-11-12-18-29)31-21-27(30)32-28-22(2)19-26(20-23(28)3)33(24-13-7-5-8-14-24)25-15-9-6-10-16-25;20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;19-12-6-13(20)9-17(8-12)23(16-4-2-1-3-5-16)18-10-14(21)7-15(22)11-18/h4-15,24-27H,16-21H2,1-3H3;5-10,13-16,19-20H,4,11-12,17-18,21H2,1-3H3;1-14H;1-11H/q4*+1.
What are the key properties of bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium?
bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 1642.10 g/mol, XLogP of 25.72, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 157451993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).