bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate

C20H19BF4S — CID 23133245

IUPACbis(4-methylphenyl)-phenylsulfanium tetrafluoroborate
SMILESCc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C20H19S.BF4/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;2-1(3,4)5/h3-15H,1-2H3;/q+1;-1
InChIKeyMKJMTRDATNXJLQ-UHFFFAOYSA-N
MW378.24 g/mol
LogP6.70
Rot. Bonds3

About bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate

bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate (PubChem CID 23133245) has the molecular formula C20H19BF4S and a molecular weight of 378.24 g/mol. Its IUPAC name is bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate.

Molecular Properties

Compound Namebis(4-methylphenyl)-phenylsulfanium tetrafluoroborate
PubChem CID23133245
Molecular FormulaC20H19BF4S
Molecular Weight378.24 g/mol
Exact Mass378.12
IUPAC Namebis(4-methylphenyl)-phenylsulfanium tetrafluoroborate
SMILESCc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C20H19S.BF4/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;2-1(3,4)5/h3-15H,1-2H3;/q+1;-1
InChIKeyMKJMTRDATNXJLQ-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.24
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate?
The IUPAC name of bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate (CID 23133245) is bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate.
What is the SMILES notation for bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate?
The canonical SMILES for bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate is Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.F[B-](F)(F)F.
What is the InChIKey of bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate?
The InChIKey is MKJMTRDATNXJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19S.BF4/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;2-1(3,4)5/h3-15H,1-2H3;/q+1;-1.
What are the key properties of bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate?
bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate has a molecular weight of 378.24 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate is sourced from PubChem (CID 23133245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).