(4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium

C22H19ClIO2S+ — CID 156684141

IUPAC(4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium
SMILESCC(C)(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClIO2S/c1-22(2,24)21(25)26-17-10-14-20(15-11-17)27(18-6-4-3-5-7-18)19-12-8-16(23)9-13-19/h3-15H,1-2H3/q+1
InChIKeyGIVDAWUHWKEYJY-UHFFFAOYSA-N
MW509.82 g/mol
LogP6.55
Rot. Bonds5

About (4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium

(4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium (PubChem CID 156684141) has the molecular formula C22H19ClIO2S+ and a molecular weight of 509.82 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium
PubChem CID156684141
Molecular FormulaC22H19ClIO2S+
Molecular Weight509.82 g/mol
Exact Mass508.98
IUPAC Name(4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium
SMILESCC(C)(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClIO2S/c1-22(2,24)21(25)26-17-10-14-20(15-11-17)27(18-6-4-3-5-7-18)19-12-8-16(23)9-13-19/h3-15H,1-2H3/q+1
InChIKeyGIVDAWUHWKEYJY-UHFFFAOYSA-N
XLogP6.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 56.55
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-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
CID 156683836
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
CID 156684040
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 156683866
[4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium
CID 156684299
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 154009554
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998
bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium
CID 167388503
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 167388470
(4-chlorophenyl) 2-oxopropanoate
CID 22420053

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium?
The IUPAC name of (4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium (CID 156684141) is (4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium.
What is the SMILES notation for (4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium?
The canonical SMILES for (4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium is CC(C)(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium?
The InChIKey is GIVDAWUHWKEYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClIO2S/c1-22(2,24)21(25)26-17-10-14-20(15-11-17)27(18-6-4-3-5-7-18)19-12-8-16(23)9-13-19/h3-15H,1-2H3/q+1.
What are the key properties of (4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium?
(4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium has a molecular weight of 509.82 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium is sourced from PubChem (CID 156684141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).