difluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate

C17H19BF6S — CID 139050395

IUPACdifluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate
SMILESCc1ccc(C)c([S+](c2cc(C)ccc2C)C(F)F)c1.F[B-](F)(F)F
InChIInChI=1S/C17H19F2S.BF4/c1-11-5-7-13(3)15(9-11)20(17(18)19)16-10-12(2)6-8-14(16)4;2-1(3,4)5/h5-10,17H,1-4H3;/q+1;-1
InChIKeyPZFHGJCOZXVMNR-UHFFFAOYSA-N
MW380.21 g/mol
LogP6.48
Rot. Bonds3

About difluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate

difluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate (PubChem CID 139050395) has the molecular formula C17H19BF6S and a molecular weight of 380.21 g/mol. Its IUPAC name is difluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate.

Molecular Properties

Compound Namedifluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate
PubChem CID139050395
Molecular FormulaC17H19BF6S
Molecular Weight380.21 g/mol
Exact Mass380.12
IUPAC Namedifluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate
SMILESCc1ccc(C)c([S+](c2cc(C)ccc2C)C(F)F)c1.F[B-](F)(F)F
InChIInChI=1S/C17H19F2S.BF4/c1-11-5-7-13(3)15(9-11)20(17(18)19)16-10-12(2)6-8-14(16)4;2-1(3,4)5/h5-10,17H,1-4H3;/q+1;-1
InChIKeyPZFHGJCOZXVMNR-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.21
LogP ≤ 56.48
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 difluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate?
The IUPAC name of difluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate (CID 139050395) is difluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate.
What is the SMILES notation for difluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate?
The canonical SMILES for difluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate is Cc1ccc(C)c([S+](c2cc(C)ccc2C)C(F)F)c1.F[B-](F)(F)F.
What is the InChIKey of difluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate?
The InChIKey is PZFHGJCOZXVMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2S.BF4/c1-11-5-7-13(3)15(9-11)20(17(18)19)16-10-12(2)6-8-14(16)4;2-1(3,4)5/h5-10,17H,1-4H3;/q+1;-1.
What are the key properties of difluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate?
difluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate has a molecular weight of 380.21 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate is sourced from PubChem (CID 139050395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).