(4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium

C22H21F2S+ — CID 87944098

IUPAC(4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H21F2S/c1-22(2,3)16-4-10-19(11-5-16)25(20-12-6-17(23)7-13-20)21-14-8-18(24)9-15-21/h4-15H,1-3H3/q+1
InChIKeyUXOXMGYBSYZVKP-UHFFFAOYSA-N
MW355.47 g/mol
LogP6.36
Rot. Bonds3

About (4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium

(4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium (PubChem CID 87944098) has the molecular formula C22H21F2S+ and a molecular weight of 355.47 g/mol. Its IUPAC name is (4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium
PubChem CID87944098
Molecular FormulaC22H21F2S+
Molecular Weight355.47 g/mol
Exact Mass355.13
IUPAC Name(4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H21F2S/c1-22(2,3)16-4-10-19(11-5-16)25(20-12-6-17(23)7-13-20)21-14-8-18(24)9-15-21/h4-15H,1-3H3/q+1
InChIKeyUXOXMGYBSYZVKP-UHFFFAOYSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.47
LogP ≤ 56.36
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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Related Compounds

(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate
CID 87756598
bis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium
CID 163900303
(4-fluorophenyl)-diphenylsulfanium
CID 3497654
(R)-(4-tert-butylphenyl)-(4-fluorophenyl)methanol
CID 7146431
1-fluoro-4-[2-(4-fluorophenyl)propan-2-yl]benzene
CID 22572271
bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
CID 163603393
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium
CID 139960063
ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87079638
ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87388668
bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium
CID 161258227
bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium
CID 58260924
bis(4-fluorophenyl)-phenylsulfanium tetrafluoroborate
CID 23133077

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium?
The IUPAC name of (4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium (CID 87944098) is (4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium?
The canonical SMILES for (4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium is CC(C)(C)c1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium?
The InChIKey is UXOXMGYBSYZVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2S/c1-22(2,3)16-4-10-19(11-5-16)25(20-12-6-17(23)7-13-20)21-14-8-18(24)9-15-21/h4-15H,1-3H3/q+1.
What are the key properties of (4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium?
(4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium has a molecular weight of 355.47 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium is sourced from PubChem (CID 87944098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).