[bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium

C17H18BrF2S+ — CID 102414273

IUPAC[bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium
SMILESCc1cc([S+](c2ccccc2)C(F)(F)Br)c(C)c(C)c1C
InChIInChI=1S/C17H18BrF2S/c1-11-10-16(14(4)13(3)12(11)2)21(17(18,19)20)15-8-6-5-7-9-15/h5-10H,1-4H3/q+1
InChIKeyWLGDHQLBDRTNRS-UHFFFAOYSA-N
MW372.30 g/mol
LogP5.90
Rot. Bonds3

About [bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium

[bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium (PubChem CID 102414273) has the molecular formula C17H18BrF2S+ and a molecular weight of 372.30 g/mol. Its IUPAC name is [bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium.

Molecular Properties

Compound Name[bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium
PubChem CID102414273
Molecular FormulaC17H18BrF2S+
Molecular Weight372.30 g/mol
Exact Mass371.03
IUPAC Name[bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium
SMILESCc1cc([S+](c2ccccc2)C(F)(F)Br)c(C)c(C)c1C
InChIInChI=1S/C17H18BrF2S/c1-11-10-16(14(4)13(3)12(11)2)21(17(18,19)20)15-8-6-5-7-9-15/h5-10H,1-4H3/q+1
InChIKeyWLGDHQLBDRTNRS-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.30
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium?
The IUPAC name of [bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium (CID 102414273) is [bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium.
What is the SMILES notation for [bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium?
The canonical SMILES for [bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium is Cc1cc([S+](c2ccccc2)C(F)(F)Br)c(C)c(C)c1C.
What is the InChIKey of [bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium?
The InChIKey is WLGDHQLBDRTNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2S/c1-11-10-16(14(4)13(3)12(11)2)21(17(18,19)20)15-8-6-5-7-9-15/h5-10H,1-4H3/q+1.
What are the key properties of [bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium?
[bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium has a molecular weight of 372.30 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium is sourced from PubChem (CID 102414273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).