(E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid

C17H14O6S — CID 71654024

IUPAC(E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H14O6S/c1-24(20,21)13-5-2-11(3-6-13)8-14(17(18)19)12-4-7-15-16(9-12)23-10-22-15/h2-9H,10H2,1H3,(H,18,19)/b14-8+
InChIKeyOKVKCGUYNKVRGD-RIYZIHGNSA-N
MW346.36 g/mol
LogP2.44
Rot. Bonds4

About (E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid

(E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid (PubChem CID 71654024) has the molecular formula C17H14O6S and a molecular weight of 346.36 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
PubChem CID71654024
Molecular FormulaC17H14O6S
Molecular Weight346.36 g/mol
Exact Mass346.05
IUPAC Name(E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H14O6S/c1-24(20,21)13-5-2-11(3-6-13)8-14(17(18)19)12-4-7-15-16(9-12)23-10-22-15/h2-9H,10H2,1H3,(H,18,19)/b14-8+
InChIKeyOKVKCGUYNKVRGD-RIYZIHGNSA-N
XLogP2.44
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid
CID 779296
(3-Fluoro-phenyl)-[6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxol-5-yl]-methanone
CID 9865599
3-Benzo[1,3]dioxol-5-yl-4-benzyl-5-hydroxy-5-(4-methylsulfanyl-phenyl)-5H-furan-2-one
CID 10622616
3-Benzo[1,3]dioxol-5-yl-4-ethyl-5-hydroxy-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 10665805
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(4-methylsulfanyl-benzyl)-5H-furan-2-one
CID 10695363
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-4-(4-methanesulfonyl-benzyl)-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 10767505
(E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
CID 127034301
(E)-3-(2-methylthiophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 71741341
2-[4-(1,3-Benzodioxol-5-yl)phenyl]sulfonylacetic acid
CID 515141
(3,5-Difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone
CID 10136650

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid (CID 71654024) is (E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid is CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is OKVKCGUYNKVRGD-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H14O6S/c1-24(20,21)13-5-2-11(3-6-13)8-14(17(18)19)12-4-7-15-16(9-12)23-10-22-15/h2-9H,10H2,1H3,(H,18,19)/b14-8+.
What are the key properties of (E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
(E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 346.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 71654024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).