(E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one

C17H14O5S — CID 127034301

IUPAC(E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc3c2OCO3)cc1
InChIInChI=1S/C17H14O5S/c1-23(19,20)14-8-5-12(6-9-14)15(18)10-7-13-3-2-4-16-17(13)22-11-21-16/h2-10H,11H2,1H3/b10-7+
InChIKeyQIZAYRMBNZDMTG-JXMROGBWSA-N
MW330.36 g/mol
LogP2.71
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one

(E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one (PubChem CID 127034301) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
PubChem CID127034301
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name(E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc3c2OCO3)cc1
InChIInChI=1S/C17H14O5S/c1-23(19,20)14-8-5-12(6-9-14)15(18)10-7-13-3-2-4-16-17(13)22-11-21-16/h2-10H,11H2,1H3/b10-7+
InChIKeyQIZAYRMBNZDMTG-JXMROGBWSA-N
XLogP2.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one (CID 127034301) is (E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one is CS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc3c2OCO3)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is QIZAYRMBNZDMTG-JXMROGBWSA-N. The full InChI is InChI=1S/C17H14O5S/c1-23(19,20)14-8-5-12(6-9-14)15(18)10-7-13-3-2-4-16-17(13)22-11-21-16/h2-10H,11H2,1H3/b10-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 330.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 127034301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).