[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium

C28H24FO2S+ — CID 169017864

IUPAC[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1)c1cccc(F)c1
InChIInChI=1S/C28H24FO2S/c1-28(2,22-12-10-13-23(29)20-22)31-27(30)21-11-9-18-26(19-21)32(24-14-5-3-6-15-24)25-16-7-4-8-17-25/h3-20H,1-2H3/q+1
InChIKeyDIFKMJMWHXRHGG-UHFFFAOYSA-N
MW443.56 g/mol
LogP7.01
Rot. Bonds6

About [3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium

[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium (PubChem CID 169017864) has the molecular formula C28H24FO2S+ and a molecular weight of 443.56 g/mol. Its IUPAC name is [3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
PubChem CID169017864
Molecular FormulaC28H24FO2S+
Molecular Weight443.56 g/mol
Exact Mass443.15
IUPAC Name[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1)c1cccc(F)c1
InChIInChI=1S/C28H24FO2S/c1-28(2,22-12-10-13-23(29)20-22)31-27(30)21-11-9-18-26(19-21)32(24-14-5-3-6-15-24)25-16-7-4-8-17-25/h3-20H,1-2H3/q+1
InChIKeyDIFKMJMWHXRHGG-UHFFFAOYSA-N
XLogP7.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 57.01
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

[3-[2-(3,5-difluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017403
[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium
CID 169051330
[3-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721590
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 171721845
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164746718
2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017513
[3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017660
3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 105465813
[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017415
methyl 3-fluorobenzoate
CID 521184
diphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium
CID 171721648

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium?
The IUPAC name of [3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium (CID 169017864) is [3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium?
The canonical SMILES for [3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium is CC(C)(OC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1)c1cccc(F)c1.
What is the InChIKey of [3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium?
The InChIKey is DIFKMJMWHXRHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FO2S/c1-28(2,22-12-10-13-23(29)20-22)31-27(30)21-11-9-18-26(19-21)32(24-14-5-3-6-15-24)25-16-7-4-8-17-25/h3-20H,1-2H3/q+1.
What are the key properties of [3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium?
[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium has a molecular weight of 443.56 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 169017864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).