methyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate

C27H24O6S — CID 11317519

IUPACmethyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate
SMILESCCC(=C=C(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H24O6S/c1-4-19(20-10-14-22(15-11-20)26(28)32-2)18-25(34(30,31)24-8-6-5-7-9-24)21-12-16-23(17-13-21)27(29)33-3/h5-17H,4H2,1-3H3
InChIKeyDKIFTEGCCZESKX-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.17
Rot. Bonds7

About methyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate

methyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate (PubChem CID 11317519) has the molecular formula C27H24O6S and a molecular weight of 476.55 g/mol. Its IUPAC name is methyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate
PubChem CID11317519
Molecular FormulaC27H24O6S
Molecular Weight476.55 g/mol
Exact Mass476.13
IUPAC Namemethyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate
SMILESCCC(=C=C(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H24O6S/c1-4-19(20-10-14-22(15-11-20)26(28)32-2)18-25(34(30,31)24-8-6-5-7-9-24)21-12-16-23(17-13-21)27(29)33-3/h5-17H,4H2,1-3H3
InChIKeyDKIFTEGCCZESKX-UHFFFAOYSA-N
XLogP5.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate with MolForge

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Related Compounds

1,3-Diarylprop-2-yn-1-one, 13p
CID 11559217
Methyl 4'-sulfamoyl[1,1'-biphenyl]-4-carboxylate
CID 122194771
Tert-butyl 4-(4-sulfamoylphenyl)benzoate
CID 122194772
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
3-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-4-phenyl-pyran-2-one
CID 11476420
3-(4-(hydroxymethyl)phenyl)-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one
CID 56680050
Methyl 4-[4-(4-sulfamoylphenyl)benzoyl]benzoate
CID 122194778
Methyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate
CID 122194780
2-(2-Methyl-propane-2-sulfonyl)-benzoic acid methyl ester
CID 804109

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate?
The IUPAC name of methyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate (CID 11317519) is methyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate?
The canonical SMILES for methyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate is CCC(=C=C(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate?
The InChIKey is DKIFTEGCCZESKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O6S/c1-4-19(20-10-14-22(15-11-20)26(28)32-2)18-25(34(30,31)24-8-6-5-7-9-24)21-12-16-23(17-13-21)27(29)33-3/h5-17H,4H2,1-3H3.
What are the key properties of methyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate?
methyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate has a molecular weight of 476.55 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate is sourced from PubChem (CID 11317519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).