bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium

C24H17I2O4S+ — CID 167388503

IUPACbis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium
SMILESC=C(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)C(=C)I)cc2)cc1
InChIInChI=1S/C24H17I2O4S/c1-16(25)23(27)29-18-8-12-21(13-9-18)31(20-6-4-3-5-7-20)22-14-10-19(11-15-22)30-24(28)17(2)26/h3-15H,1-2H2/q+1
InChIKeyVQSUMOZDWHIGRD-UHFFFAOYSA-N
MW655.27 g/mol
LogP6.49
Rot. Bonds7

About bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium

bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium (PubChem CID 167388503) has the molecular formula C24H17I2O4S+ and a molecular weight of 655.27 g/mol. Its IUPAC name is bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium.

Molecular Properties

Compound Namebis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium
PubChem CID167388503
Molecular FormulaC24H17I2O4S+
Molecular Weight655.27 g/mol
Exact Mass654.89
IUPAC Namebis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium
SMILESC=C(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)C(=C)I)cc2)cc1
InChIInChI=1S/C24H17I2O4S/c1-16(25)23(27)29-18-8-12-21(13-9-18)31(20-6-4-3-5-7-20)22-14-10-19(11-15-22)30-24(28)17(2)26/h3-15H,1-2H2/q+1
InChIKeyVQSUMOZDWHIGRD-UHFFFAOYSA-N
XLogP6.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.27
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-iodoprop-2-enoate
CID 71551534
[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 154009554
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998
[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate
CID 175695890
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 167388470
[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
CID 156683836
(4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium
CID 156684141
[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium
CID 156684140
phenyl 2-phenoxyprop-2-enoate
CID 141223374
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium?
The IUPAC name of bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium (CID 167388503) is bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium.
What is the SMILES notation for bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium?
The canonical SMILES for bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium is C=C(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)C(=C)I)cc2)cc1.
What is the InChIKey of bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium?
The InChIKey is VQSUMOZDWHIGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17I2O4S/c1-16(25)23(27)29-18-8-12-21(13-9-18)31(20-6-4-3-5-7-20)22-14-10-19(11-15-22)30-24(28)17(2)26/h3-15H,1-2H2/q+1.
What are the key properties of bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium?
bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium has a molecular weight of 655.27 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium is sourced from PubChem (CID 167388503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).