2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium)

C51H45F3O2S2+2 — CID 160748687

IUPAC2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium)
SMILESCc1ccc(C(F)(F)F)cc1O.Cc1ccccc1O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C8H7F3O.C7H8O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-2-3-6(4-7(5)12)8(9,10)11;1-6-4-2-3-5-7(6)8/h2*1-15H;2-4,12H,1H3;2-5,8H,1H3/q2*+1;;
InChIKeyRWNINLVWFZPJCV-UHFFFAOYSA-N
MW811.05 g/mol
LogP13.98
Rot. Bonds6

About 2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium)

2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium) (PubChem CID 160748687) has the molecular formula C51H45F3O2S2+2 and a molecular weight of 811.05 g/mol. Its IUPAC name is 2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium).

Molecular Properties

Compound Name2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium)
PubChem CID160748687
Molecular FormulaC51H45F3O2S2+2
Molecular Weight811.05 g/mol
Exact Mass810.28
IUPAC Name2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium)
SMILESCc1ccc(C(F)(F)F)cc1O.Cc1ccccc1O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C8H7F3O.C7H8O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-2-3-6(4-7(5)12)8(9,10)11;1-6-4-2-3-5-7(6)8/h2*1-15H;2-4,12H,1H3;2-5,8H,1H3/q2*+1;;
InChIKeyRWNINLVWFZPJCV-UHFFFAOYSA-N
XLogP13.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.05
LogP ≤ 513.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium)?
The IUPAC name of 2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium) (CID 160748687) is 2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium).
What is the SMILES notation for 2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium)?
The canonical SMILES for 2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium) is Cc1ccc(C(F)(F)F)cc1O.Cc1ccccc1O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium)?
The InChIKey is RWNINLVWFZPJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15S.C8H7F3O.C7H8O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-2-3-6(4-7(5)12)8(9,10)11;1-6-4-2-3-5-7(6)8/h2*1-15H;2-4,12H,1H3;2-5,8H,1H3/q2*+1;;.
What are the key properties of 2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium)?
2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium) has a molecular weight of 811.05 g/mol, XLogP of 13.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium) is sourced from PubChem (CID 160748687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).