[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate

C23H22O6S2 — CID 175695890

IUPAC[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate
SMILESC=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C22H19O2S.CH4O4S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-5-6(2,3)4/h3-16H,1H2,2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyAKZKXSOYQODKMH-UHFFFAOYSA-M
MW458.56 g/mol
LogP4.36
Rot. Bonds6

About [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate

[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate (PubChem CID 175695890) has the molecular formula C23H22O6S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate.

Molecular Properties

Compound Name[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate
PubChem CID175695890
Molecular FormulaC23H22O6S2
Molecular Weight458.56 g/mol
Exact Mass458.09
IUPAC Name[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate
SMILESC=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C22H19O2S.CH4O4S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-5-6(2,3)4/h3-16H,1H2,2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyAKZKXSOYQODKMH-UHFFFAOYSA-M
XLogP4.36
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate 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-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 154009554
2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 172791734
bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium
CID 167388503
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
[4-(dimethylsulfamoyl)phenyl] 2-methylprop-2-enoate
CID 68577631
phenyl 2-methylprop-2-enoate;phenyl prop-2-enoate
CID 20561455
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
[4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate
CID 150592906
phenyl 2-methylprop-2-enoate;styrene
CID 22227486

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate?
The IUPAC name of [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate (CID 175695890) is [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate.
What is the SMILES notation for [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate?
The canonical SMILES for [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate is C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COS(=O)(=O)[O-].
What is the InChIKey of [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate?
The InChIKey is AKZKXSOYQODKMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19O2S.CH4O4S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-5-6(2,3)4/h3-16H,1H2,2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate?
[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate has a molecular weight of 458.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate is sourced from PubChem (CID 175695890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).