(E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid

C20H18O8S — CID 85470262

IUPAC(E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCC(=O)Oc1ccc(/C=C(/C(=O)O)c2ccc(S(C)(=O)=O)cc2)cc1OC(C)=O
InChIInChI=1S/C20H18O8S/c1-12(21)27-18-9-4-14(11-19(18)28-13(2)22)10-17(20(23)24)15-5-7-16(8-6-15)29(3,25)26/h4-11H,1-3H3,(H,23,24)/b17-10+
InChIKeyMMQMNJBRFWXDBB-LICLKQGHSA-N
MW418.42 g/mol
LogP2.57
Rot. Bonds6

About (E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid

(E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid (PubChem CID 85470262) has the molecular formula C20H18O8S and a molecular weight of 418.42 g/mol. Its IUPAC name is (E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
PubChem CID85470262
Molecular FormulaC20H18O8S
Molecular Weight418.42 g/mol
Exact Mass418.07
IUPAC Name(E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCC(=O)Oc1ccc(/C=C(/C(=O)O)c2ccc(S(C)(=O)=O)cc2)cc1OC(C)=O
InChIInChI=1S/C20H18O8S/c1-12(21)27-18-9-4-14(11-19(18)28-13(2)22)10-17(20(23)24)15-5-7-16(8-6-15)29(3,25)26/h4-11H,1-3H3,(H,23,24)/b17-10+
InChIKeyMMQMNJBRFWXDBB-LICLKQGHSA-N
XLogP2.57
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-Diarylprop-2-yn-1-one, 23b
CID 11558987
1,3-Diarylprop-2-yn-1-one, 23a
CID 11645624
1,3-Diarylprop-2-yn-1-one, 13n
CID 11653094
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-4-(4-methanesulfonyl-benzyl)-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 10767505
1-(3,4-Dimethoxyphenyl)-3-tosylpropan-1-one
CID 4127777
Acetic acid 3-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10044786
Acetic acid 4-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10090654
4-(Nitrooxy)butyl 3-(3-methoxy-4-(3-(4-sulfamoylphenyl)propanoyloxy)phenyl)acrylate
CID 54584667
4-(4-(4-(Methylsulfonyl)phenyl)-2,5-dioxo-2,5-dihydrofuran-3-yl)phenyl acetate
CID 25116315
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 40030751
(E)-2-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 44451434
[4-(2-Methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 24982821

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid (CID 85470262) is (E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid is CC(=O)Oc1ccc(/C=C(/C(=O)O)c2ccc(S(C)(=O)=O)cc2)cc1OC(C)=O.
What is the InChIKey of (E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is MMQMNJBRFWXDBB-LICLKQGHSA-N. The full InChI is InChI=1S/C20H18O8S/c1-12(21)27-18-9-4-14(11-19(18)28-13(2)22)10-17(20(23)24)15-5-7-16(8-6-15)29(3,25)26/h4-11H,1-3H3,(H,23,24)/b17-10+.
What are the key properties of (E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
(E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 418.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-diacetyloxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 85470262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).