(3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium

C21H17FIO2S+ — CID 156684258

IUPAC(3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
SMILESCC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2cccc(F)c2)cc1
InChIInChI=1S/C21H17FIO2S/c1-15(23)21(24)25-17-10-12-19(13-11-17)26(18-7-3-2-4-8-18)20-9-5-6-16(22)14-20/h2-15H,1H3/q+1
InChIKeyXHHQGRHPKGQSTL-UHFFFAOYSA-N
MW479.33 g/mol
LogP5.65
Rot. Bonds5

About (3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium

(3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium (PubChem CID 156684258) has the molecular formula C21H17FIO2S+ and a molecular weight of 479.33 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
PubChem CID156684258
Molecular FormulaC21H17FIO2S+
Molecular Weight479.33 g/mol
Exact Mass479.00
IUPAC Name(3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
SMILESCC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2cccc(F)c2)cc1
InChIInChI=1S/C21H17FIO2S/c1-15(23)21(24)25-17-10-12-19(13-11-17)26(18-7-3-2-4-8-18)20-9-5-6-16(22)14-20/h2-15H,1H3/q+1
InChIKeyXHHQGRHPKGQSTL-UHFFFAOYSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.33
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
[4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium
CID 156684285
[4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium
CID 156684099
[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156683901
[4-[1-(2-iodopropanoyloxy)-2-methylpropoxy]phenyl]-diphenylsulfanium
CID 156684199
[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 156684073
(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
CID 156684251
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998
[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 156683914
diphenyl 2-(3-fluorophenyl)propanedioate
CID 121272910
(4-acetamidophenyl) 2-(3-fluorophenoxy)propanoate
CID 47024197

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium?
The IUPAC name of (3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium (CID 156684258) is (3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium.
What is the SMILES notation for (3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium?
The canonical SMILES for (3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium is CC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2cccc(F)c2)cc1.
What is the InChIKey of (3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium?
The InChIKey is XHHQGRHPKGQSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FIO2S/c1-15(23)21(24)25-17-10-12-19(13-11-17)26(18-7-3-2-4-8-18)20-9-5-6-16(22)14-20/h2-15H,1H3/q+1.
What are the key properties of (3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium?
(3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium has a molecular weight of 479.33 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium is sourced from PubChem (CID 156684258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).