bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide

C22H22BrFS — CID 131733660

IUPACbis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide
SMILESCc1cc(C)cc([S+](c2ccc(F)cc2)c2cc(C)cc(C)c2)c1.[Br-]
InChIInChI=1S/C22H22FS.BrH/c1-15-9-16(2)12-21(11-15)24(20-7-5-19(23)6-8-20)22-13-17(3)10-18(4)14-22;/h5-14H,1-4H3;1H/q+1;/p-1
InChIKeyXMNGUQNNUTYVLE-UHFFFAOYSA-M
MW417.39 g/mol
LogP3.16
Rot. Bonds3

About bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide

bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide (PubChem CID 131733660) has the molecular formula C22H22BrFS and a molecular weight of 417.39 g/mol. Its IUPAC name is bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide.

Molecular Properties

Compound Namebis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide
PubChem CID131733660
Molecular FormulaC22H22BrFS
Molecular Weight417.39 g/mol
Exact Mass416.06
IUPAC Namebis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide
SMILESCc1cc(C)cc([S+](c2ccc(F)cc2)c2cc(C)cc(C)c2)c1.[Br-]
InChIInChI=1S/C22H22FS.BrH/c1-15-9-16(2)12-21(11-15)24(20-7-5-19(23)6-8-20)22-13-17(3)10-18(4)14-22;/h5-14H,1-4H3;1H/q+1;/p-1
InChIKeyXMNGUQNNUTYVLE-UHFFFAOYSA-M
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide?
The IUPAC name of bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide (CID 131733660) is bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide.
What is the SMILES notation for bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide?
The canonical SMILES for bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide is Cc1cc(C)cc([S+](c2ccc(F)cc2)c2cc(C)cc(C)c2)c1.[Br-].
What is the InChIKey of bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide?
The InChIKey is XMNGUQNNUTYVLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22FS.BrH/c1-15-9-16(2)12-21(11-15)24(20-7-5-19(23)6-8-20)22-13-17(3)10-18(4)14-22;/h5-14H,1-4H3;1H/q+1;/p-1.
What are the key properties of bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide?
bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide has a molecular weight of 417.39 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide is sourced from PubChem (CID 131733660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).