ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate

C22H22O6S — CID 10645461

IUPACethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(S(=O)(=O)c2ccc(/C=C/C(=O)OCC)cc2)cc1
InChIInChI=1S/C22H22O6S/c1-3-27-21(23)15-9-17-5-11-19(12-6-17)29(25,26)20-13-7-18(8-14-20)10-16-22(24)28-4-2/h5-16H,3-4H2,1-2H3/b15-9+,16-10+
InChIKeyFCRGATOGEBGIFF-KAVGSWPWSA-N
MW414.48 g/mol
LogP3.67
Rot. Bonds8

About ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate

ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate (PubChem CID 10645461) has the molecular formula C22H22O6S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate
PubChem CID10645461
Molecular FormulaC22H22O6S
Molecular Weight414.48 g/mol
Exact Mass414.11
IUPAC Nameethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(S(=O)(=O)c2ccc(/C=C/C(=O)OCC)cc2)cc1
InChIInChI=1S/C22H22O6S/c1-3-27-21(23)15-9-17-5-11-19(12-6-17)29(25,26)20-13-7-18(8-14-20)10-16-22(24)28-4-2/h5-16H,3-4H2,1-2H3/b15-9+,16-10+
InChIKeyFCRGATOGEBGIFF-KAVGSWPWSA-N
XLogP3.67
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenylsulfanyl-5H-furan-2-one
CID 10199429
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892
ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate
CID 57392235
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
CID 5358823
methyl (2E)-3-[4-(chlorosulfonyl)phenyl]prop-2-enoate
CID 47002168
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate (CID 10645461) is ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(S(=O)(=O)c2ccc(/C=C/C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate?
The InChIKey is FCRGATOGEBGIFF-KAVGSWPWSA-N. The full InChI is InChI=1S/C22H22O6S/c1-3-27-21(23)15-9-17-5-11-19(12-6-17)29(25,26)20-13-7-18(8-14-20)10-16-22(24)28-4-2/h5-16H,3-4H2,1-2H3/b15-9+,16-10+.
What are the key properties of ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate?
ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate has a molecular weight of 414.48 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate is sourced from PubChem (CID 10645461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).