[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-phenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium

C86H90F3O9S3+3 — CID 158173236

About [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-phenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium

[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-phenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium (PubChem CID 158173236) has the molecular formula C86H90F3O9S3+3 and a molecular weight of 1420.85 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-phenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-phenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium
• PubChem CID: 158173236
• Molecular Formula: C86H90F3O9S3+3
• Molecular Weight: 1420.85 g/mol
• Exact Mass: 1419.57
• IUPAC Name: [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-phenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium
• SMILES: Cc1cc([S+](c2ccccc2)C2C=CC=CC2)cc(C)c1OCC(=O)OCCC(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
• InChI: InChI=1S/C31H33O2S.C30H31O4S.C25H26F3O3S/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-20-18-24(35(22-12-8-6-9-13-22)23-14-10-7-11-15-23)19-21(2)25(20)33-27(32)30-17-16-29(5,26(31)34-30)28(30,3)4;1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)31-17-23(29)30-14-13-25(26,27)28/h3-14,23-25H,15-20H2,1-2H3;6-15,18-19H,16-17H2,1-5H3;3-11,15-16,21H,12-14,17H2,1-2H3/q3*+1
• InChIKey: FXRZHSGFGDZGEO-UHFFFAOYSA-N
• XLogP: 20.05
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1420.85
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-phenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium?

The IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-phenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium (CID 158173236) is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-phenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium.

What is the SMILES notation for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-phenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium?

The canonical SMILES for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-phenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)C2C=CC=CC2)cc(C)c1OCC(=O)OCCC(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C.

What is the InChIKey of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-phenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium?

The InChIKey is FXRZHSGFGDZGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33O2S.C30H31O4S.C25H26F3O3S/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-20-18-24(35(22-12-8-6-9-13-22)23-14-10-7-11-15-23)19-21(2)25(20)33-27(32)30-17-16-29(5,26(31)34-30)28(30,3)4;1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)31-17-23(29)30-14-13-25(26,27)28/h3-14,23-25H,15-20H2,1-2H3;6-15,18-19H,16-17H2,1-5H3;3-11,15-16,21H,12-14,17H2,1-2H3/q3*+1.

What are the key properties of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-phenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium?

[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-phenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium has a molecular weight of 1420.85 g/mol, XLogP of 20.05, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-phenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 158173236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).