[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene

C35H39F6O2S+ — CID 158065502

IUPAC[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene
SMILESC.C.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25O2S.C9H6F6.2CH4/c1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;;/h5-18H,4H2,1-3H3;2-4H,1H3;2*1H4/q+1;;;
InChIKeyFLEDIYXQKLIKNH-UHFFFAOYSA-N
MW637.75 g/mol
LogP11.43
Rot. Bonds6

About [4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene

[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene (PubChem CID 158065502) has the molecular formula C35H39F6O2S+ and a molecular weight of 637.75 g/mol. Its IUPAC name is [4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene
PubChem CID158065502
Molecular FormulaC35H39F6O2S+
Molecular Weight637.75 g/mol
Exact Mass637.26
IUPAC Name[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene
SMILESC.C.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25O2S.C9H6F6.2CH4/c1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;;/h5-18H,4H2,1-3H3;2-4H,1H3;2*1H4/q+1;;;
InChIKeyFLEDIYXQKLIKNH-UHFFFAOYSA-N
XLogP11.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of [4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene (CID 158065502) is [4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for [4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for [4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene is C.C.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene?
The InChIKey is FLEDIYXQKLIKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25O2S.C9H6F6.2CH4/c1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;;/h5-18H,4H2,1-3H3;2-4H,1H3;2*1H4/q+1;;;.
What are the key properties of [4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene?
[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene has a molecular weight of 637.75 g/mol, XLogP of 11.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;1-methyl-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 158065502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).