(E)-3-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one

C17H15FO4S — CID 48923177

IUPAC(E)-3-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccccc2F)ccc1S(C)(=O)=O
InChIInChI=1S/C17H15FO4S/c1-22-16-11-13(8-10-17(16)23(2,20)21)15(19)9-7-12-5-3-4-6-14(12)18/h3-11H,1-2H3/b9-7+
InChIKeyHLHQZOLZESHAKF-VQHVLOKHSA-N
MW334.37 g/mol
LogP3.13
Rot. Bonds5

About (E)-3-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one

(E)-3-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one (PubChem CID 48923177) has the molecular formula C17H15FO4S and a molecular weight of 334.37 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
PubChem CID48923177
Molecular FormulaC17H15FO4S
Molecular Weight334.37 g/mol
Exact Mass334.07
IUPAC Name(E)-3-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccccc2F)ccc1S(C)(=O)=O
InChIInChI=1S/C17H15FO4S/c1-22-16-11-13(8-10-17(16)23(2,20)21)15(19)9-7-12-5-3-4-6-14(12)18/h3-11H,1-2H3/b9-7+
InChIKeyHLHQZOLZESHAKF-VQHVLOKHSA-N
XLogP3.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.13
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-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one (CID 48923177) is (E)-3-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccccc2F)ccc1S(C)(=O)=O.
What is the InChIKey of (E)-3-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is HLHQZOLZESHAKF-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H15FO4S/c1-22-16-11-13(8-10-17(16)23(2,20)21)15(19)9-7-12-5-3-4-6-14(12)18/h3-11H,1-2H3/b9-7+.
What are the key properties of (E)-3-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 334.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 48923177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).