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

C110H113F3O10S4+4 — CID 159453083

IUPAC[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium
SMILESCCC(=O)Cc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.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.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F
InChIInChI=1S/C31H33O2S.C30H31O4S.C25H24F3O3S.C24H25OS/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;1-4-20(25)17-24-18(2)15-23(16-19(24)3)26(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h3-14,23-25H,15-20H2,1-2H3;6-15,18-19H,16-17H2,1-5H3;3-12,15-16H,13-14,17H2,1-2H3;5-16H,4,17H2,1-3H3/q4*+1
InChIKeyLTPYDCLDUQDGDD-UHFFFAOYSA-N
MW1780.37 g/mol
LogP26.14
Rot. Bonds24

About [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[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;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium (PubChem CID 159453083) has the molecular formula C110H113F3O10S4+4 and a molecular weight of 1780.37 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[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;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium
PubChem CID159453083
Molecular FormulaC110H113F3O10S4+4
Molecular Weight1780.37 g/mol
Exact Mass1778.71
IUPAC Name[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium
SMILESCCC(=O)Cc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.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.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F
InChIInChI=1S/C31H33O2S.C30H31O4S.C25H24F3O3S.C24H25OS/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;1-4-20(25)17-24-18(2)15-23(16-19(24)3)26(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h3-14,23-25H,15-20H2,1-2H3;6-15,18-19H,16-17H2,1-5H3;3-12,15-16H,13-14,17H2,1-2H3;5-16H,4,17H2,1-3H3/q4*+1
InChIKeyLTPYDCLDUQDGDD-UHFFFAOYSA-N
XLogP26.14
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001780.37
LogP ≤ 526.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[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;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium (CID 159453083) is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[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;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[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;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium is CCC(=O)Cc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.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.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F.
What is the InChIKey of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium?
The InChIKey is LTPYDCLDUQDGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33O2S.C30H31O4S.C25H24F3O3S.C24H25OS/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;1-4-20(25)17-24-18(2)15-23(16-19(24)3)26(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h3-14,23-25H,15-20H2,1-2H3;6-15,18-19H,16-17H2,1-5H3;3-12,15-16H,13-14,17H2,1-2H3;5-16H,4,17H2,1-3H3/q4*+1.
What are the key properties of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[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;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[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 1780.37 g/mol, XLogP of 26.14, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[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 159453083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).