[2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate

C26H22O5S — CID 134982670

IUPAC[2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate
SMILESO=C1C=CCC(C(OC(=O)c2ccccc2)C(c2ccccc2)S(=O)c2ccccc2)O1
InChIInChI=1S/C26H22O5S/c27-23-18-10-17-22(30-23)24(31-26(28)20-13-6-2-7-14-20)25(19-11-4-1-5-12-19)32(29)21-15-8-3-9-16-21/h1-16,18,22,24-25H,17H2
InChIKeyDCMZZJHURSBIMZ-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.63
Rot. Bonds7

About [2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate

[2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate (PubChem CID 134982670) has the molecular formula C26H22O5S and a molecular weight of 446.52 g/mol. Its IUPAC name is [2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate.

Molecular Properties

Compound Name[2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate
PubChem CID134982670
Molecular FormulaC26H22O5S
Molecular Weight446.52 g/mol
Exact Mass446.12
IUPAC Name[2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate
SMILESO=C1C=CCC(C(OC(=O)c2ccccc2)C(c2ccccc2)S(=O)c2ccccc2)O1
InChIInChI=1S/C26H22O5S/c27-23-18-10-17-22(30-23)24(31-26(28)20-13-6-2-7-14-20)25(19-11-4-1-5-12-19)32(29)21-15-8-3-9-16-21/h1-16,18,22,24-25H,17H2
InChIKeyDCMZZJHURSBIMZ-UHFFFAOYSA-N
XLogP4.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
3-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-4-phenyl-pyran-2-one
CID 11476420
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
2-(Butylsulfinyl)-1-(methoxymethyl)ethyl benzoate
CID 2896208
[5,5-Bis(benzylsulfanyl)-2,3,4-trihydroxypentyl] benzoate
CID 258078
4-(Methoxycarbonyl)benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1287132
Methyl 3-{[(4-{[(4-methylphenyl)sulfonyl]methyl}benzoyl)oxy]methyl}benzoate
CID 1293861
Methyl 2-{[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]thio}benzoate
CID 2826069
2-(Butylsulfinyl)-1-[(butylsulfinyl)methyl]ethyl benzoate
CID 2895288
4-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-3-phenyl-pyran-2-one
CID 11190106
4-(4-Methanesulfonyl-phenyl)-3,6-diphenyl-pyran-2-one
CID 11292569

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate?
The IUPAC name of [2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate (CID 134982670) is [2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate.
What is the SMILES notation for [2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate?
The canonical SMILES for [2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate is O=C1C=CCC(C(OC(=O)c2ccccc2)C(c2ccccc2)S(=O)c2ccccc2)O1.
What is the InChIKey of [2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate?
The InChIKey is DCMZZJHURSBIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O5S/c27-23-18-10-17-22(30-23)24(31-26(28)20-13-6-2-7-14-20)25(19-11-4-1-5-12-19)32(29)21-15-8-3-9-16-21/h1-16,18,22,24-25H,17H2.
What are the key properties of [2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate?
[2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate has a molecular weight of 446.52 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate is sourced from PubChem (CID 134982670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).