4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium

C37H43FO5S — CID 161388357

IUPAC4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.O=C([O-])c1ccc(F)cc1
InChIInChI=1S/C30H39O3S.C7H5FO2/c1-28(2,3)31-22-10-16-25(17-11-22)34(26-18-12-23(13-19-26)32-29(4,5)6)27-20-14-24(15-21-27)33-30(7,8)9;8-6-3-1-5(2-4-6)7(9)10/h10-21H,1-9H3;1-4H,(H,9,10)/q+1;/p-1
InChIKeyVSQLQBVGFVXWKG-UHFFFAOYSA-M
MW618.81 g/mol
LogP8.50
Rot. Bonds7

About 4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium

4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium (PubChem CID 161388357) has the molecular formula C37H43FO5S and a molecular weight of 618.81 g/mol. Its IUPAC name is 4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium.

Molecular Properties

Compound Name4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
PubChem CID161388357
Molecular FormulaC37H43FO5S
Molecular Weight618.81 g/mol
Exact Mass618.28
IUPAC Name4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.O=C([O-])c1ccc(F)cc1
InChIInChI=1S/C30H39O3S.C7H5FO2/c1-28(2,3)31-22-10-16-25(17-11-22)34(26-18-12-23(13-19-26)32-29(4,5)6)27-20-14-24(15-21-27)33-30(7,8)9;8-6-3-1-5(2-4-6)7(9)10/h10-21H,1-9H3;1-4H,(H,9,10)/q+1;/p-1
InChIKeyVSQLQBVGFVXWKG-UHFFFAOYSA-M
XLogP8.50
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 171721840
4-(4-fluorophenoxy)benzoate
CID 7009390
4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium
CID 161087334
copper bis(4-fluorobenzoate)
CID 70452334
bis(4-fluorophenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 164747709
hexafluoroarsenic(1-);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23133025
bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium
CID 159429965
hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
CID 162250534
(2,4-difluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005353
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium
CID 23373964
bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 18945738

Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
The IUPAC name of 4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium (CID 161388357) is 4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium.
What is the SMILES notation for 4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
The canonical SMILES for 4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium is CC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.O=C([O-])c1ccc(F)cc1.
What is the InChIKey of 4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
The InChIKey is VSQLQBVGFVXWKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39O3S.C7H5FO2/c1-28(2,3)31-22-10-16-25(17-11-22)34(26-18-12-23(13-19-26)32-29(4,5)6)27-20-14-24(15-21-27)33-30(7,8)9;8-6-3-1-5(2-4-6)7(9)10/h10-21H,1-9H3;1-4H,(H,9,10)/q+1;/p-1.
What are the key properties of 4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium has a molecular weight of 618.81 g/mol, XLogP of 8.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium is sourced from PubChem (CID 161388357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).