(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate

C29H27FO2S — CID 87756598

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])c1ccc(F)cc1
InChIInChI=1S/C22H23S.C7H5FO2/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;8-6-3-1-5(2-4-6)7(9)10/h4-17H,1-3H3;1-4H,(H,9,10)/q+1;/p-1
InChIKeyRSQBTRNILHLXCC-UHFFFAOYSA-M
MW458.60 g/mol
LogP6.27
Rot. Bonds4

About (4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate

(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate (PubChem CID 87756598) has the molecular formula C29H27FO2S and a molecular weight of 458.60 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate
PubChem CID87756598
Molecular FormulaC29H27FO2S
Molecular Weight458.60 g/mol
Exact Mass458.17
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])c1ccc(F)cc1
InChIInChI=1S/C22H23S.C7H5FO2/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;8-6-3-1-5(2-4-6)7(9)10/h4-17H,1-3H3;1-4H,(H,9,10)/q+1;/p-1
InChIKeyRSQBTRNILHLXCC-UHFFFAOYSA-M
XLogP6.27
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium
CID 161087334
(4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium
CID 87944098
4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 161388357
(4-fluorophenyl)-diphenylsulfanium;propanoate
CID 159057475
magnesium 4-tert-butylbenzoate
CID 21117899
magnesium;4-tert-butylbenzoate;hydroxide
CID 139776214
CID 173041653
CID 173041653
copper bis(4-fluorobenzoate)
CID 70452334
(4-fluorophenyl)-diphenylsulfanium
CID 3497654
(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid
CID 157480954
4-tert-butyl-N-[2-[(4-fluorobenzoyl)amino]phenyl]benzamide
CID 10500600
magnesium;4-tert-butylbenzoate;2-methylbenzoate
CID 139776213

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate (CID 87756598) is (4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate.
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])c1ccc(F)cc1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate?
The InChIKey is RSQBTRNILHLXCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C7H5FO2/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;8-6-3-1-5(2-4-6)7(9)10/h4-17H,1-3H3;1-4H,(H,9,10)/q+1;/p-1.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate?
(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate has a molecular weight of 458.60 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate is sourced from PubChem (CID 87756598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).