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

C15H18O4S — CID 86682612

IUPAC(E)-3-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(/C=C/C(=O)C2CCOCC2)cc1
InChIInChI=1S/C15H18O4S/c1-20(17,18)14-5-2-12(3-6-14)4-7-15(16)13-8-10-19-11-9-13/h2-7,13H,8-11H2,1H3/b7-4+
InChIKeyDPOLSTGMWLNZFO-QPJJXVBHSA-N
MW294.37 g/mol
LogP2.10
Rot. Bonds4

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

(E)-3-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one (PubChem CID 86682612) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is (E)-3-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one
PubChem CID86682612
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name(E)-3-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(/C=C/C(=O)C2CCOCC2)cc1
InChIInChI=1S/C15H18O4S/c1-20(17,18)14-5-2-12(3-6-14)4-7-15(16)13-8-10-19-11-9-13/h2-7,13H,8-11H2,1H3/b7-4+
InChIKeyDPOLSTGMWLNZFO-QPJJXVBHSA-N
XLogP2.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one (CID 86682612) is (E)-3-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one is CS(=O)(=O)c1ccc(/C=C/C(=O)C2CCOCC2)cc1.
What is the InChIKey of (E)-3-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one?
The InChIKey is DPOLSTGMWLNZFO-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H18O4S/c1-20(17,18)14-5-2-12(3-6-14)4-7-15(16)13-8-10-19-11-9-13/h2-7,13H,8-11H2,1H3/b7-4+.
What are the key properties of (E)-3-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one?
(E)-3-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one has a molecular weight of 294.37 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 86682612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).