(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

C19H16O6S — CID 129252386

IUPAC(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(S)cc2)cc1OC(C)=O
InChIInChI=1S/C19H16O6S/c1-12(20)23-17-9-3-14(11-18(17)24-13(2)21)4-10-19(22)25-15-5-7-16(26)8-6-15/h3-11,26H,1-2H3/b10-4+
InChIKeyTUAXJAFXDJGANL-ONNFQVAWSA-N
MW372.40 g/mol
LogP3.44
Rot. Bonds5

About (4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (PubChem CID 129252386) has the molecular formula C19H16O6S and a molecular weight of 372.40 g/mol. Its IUPAC name is (4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
PubChem CID129252386
Molecular FormulaC19H16O6S
Molecular Weight372.40 g/mol
Exact Mass372.07
IUPAC Name(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(S)cc2)cc1OC(C)=O
InChIInChI=1S/C19H16O6S/c1-12(20)23-17-9-3-14(11-18(17)24-13(2)21)4-10-19(22)25-15-5-7-16(26)8-6-15/h3-11,26H,1-2H3/b10-4+
InChIKeyTUAXJAFXDJGANL-ONNFQVAWSA-N
XLogP3.44
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.44
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 161158974
[4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 118056185
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate
CID 129252363
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 175969172
9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 142723711
(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 71569085
(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 25096975
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
(4-propylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184864
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740

Frequently Asked Questions

What is the IUPAC name of (4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The IUPAC name of (4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (CID 129252386) is (4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The canonical SMILES for (4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(S)cc2)cc1OC(C)=O.
What is the InChIKey of (4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The InChIKey is TUAXJAFXDJGANL-ONNFQVAWSA-N. The full InChI is InChI=1S/C19H16O6S/c1-12(20)23-17-9-3-14(11-18(17)24-13(2)21)4-10-19(22)25-15-5-7-16(26)8-6-15/h3-11,26H,1-2H3/b10-4+.
What are the key properties of (4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate has a molecular weight of 372.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 129252386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).