[4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium

C27H30IO2S+ — CID 156684285

IUPAC[4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium
SMILESCC(I)C(=O)Oc1ccc([S+](c2ccc(C(C)C)cc2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H30IO2S/c1-18(2)21-6-12-24(13-7-21)31(25-14-8-22(9-15-25)19(3)4)26-16-10-23(11-17-26)30-27(29)20(5)28/h6-20H,1-5H3/q+1
InChIKeyOSZIBNOCYQTCKQ-UHFFFAOYSA-N
MW545.51 g/mol
LogP7.76
Rot. Bonds7

About [4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium

[4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium (PubChem CID 156684285) has the molecular formula C27H30IO2S+ and a molecular weight of 545.51 g/mol. Its IUPAC name is [4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium.

Molecular Properties

Compound Name[4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium
PubChem CID156684285
Molecular FormulaC27H30IO2S+
Molecular Weight545.51 g/mol
Exact Mass545.10
IUPAC Name[4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium
SMILESCC(I)C(=O)Oc1ccc([S+](c2ccc(C(C)C)cc2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H30IO2S/c1-18(2)21-6-12-24(13-7-21)31(25-14-8-22(9-15-25)19(3)4)26-16-10-23(11-17-26)30-27(29)20(5)28/h6-20H,1-5H3/q+1
InChIKeyOSZIBNOCYQTCKQ-UHFFFAOYSA-N
XLogP7.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 57.76
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'}

Analyze [4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
(3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684258
(4-propan-2-ylphenyl) 2-methylpropanoate
CID 122674718
(4-propan-2-ylphenyl) carbamate
CID 57008477
[4-(4-propan-2-ylphenyl)phenyl] 2-methylpropanoate
CID 89484565
3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate
CID 155784810
4-(2-iodopropanoyloxy)benzoate
CID 154609448
[4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium
CID 156684178
[4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium
CID 156684099
[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 156684073
[4-[1-(2-iodopropanoyloxy)-2-methylpropoxy]phenyl]-diphenylsulfanium
CID 156684199

Frequently Asked Questions

What is the IUPAC name of [4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium?
The IUPAC name of [4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium (CID 156684285) is [4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium.
What is the SMILES notation for [4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium?
The canonical SMILES for [4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium is CC(I)C(=O)Oc1ccc([S+](c2ccc(C(C)C)cc2)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of [4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium?
The InChIKey is OSZIBNOCYQTCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30IO2S/c1-18(2)21-6-12-24(13-7-21)31(25-14-8-22(9-15-25)19(3)4)26-16-10-23(11-17-26)30-27(29)20(5)28/h6-20H,1-5H3/q+1.
What are the key properties of [4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium?
[4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium has a molecular weight of 545.51 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium is sourced from PubChem (CID 156684285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).