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

C16H12F2O3S — CID 171352463

IUPAC(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(F)c2F)cc1
InChIInChI=1S/C16H12F2O3S/c1-22(20,21)13-8-5-11(6-9-13)15(19)10-7-12-3-2-4-14(17)16(12)18/h2-10H,1H3/b10-7+
InChIKeyJEFCHGRNZWZHDY-JXMROGBWSA-N
MW322.33 g/mol
LogP3.26
Rot. Bonds4

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

(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one (PubChem CID 171352463) has the molecular formula C16H12F2O3S and a molecular weight of 322.33 g/mol. Its IUPAC name is (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
PubChem CID171352463
Molecular FormulaC16H12F2O3S
Molecular Weight322.33 g/mol
Exact Mass322.05
IUPAC Name(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(F)c2F)cc1
InChIInChI=1S/C16H12F2O3S/c1-22(20,21)13-8-5-11(6-9-13)15(19)10-7-12-3-2-4-14(17)16(12)18/h2-10H,1H3/b10-7+
InChIKeyJEFCHGRNZWZHDY-JXMROGBWSA-N
XLogP3.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one (CID 171352463) is (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one is CS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(F)c2F)cc1.
What is the InChIKey of (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is JEFCHGRNZWZHDY-JXMROGBWSA-N. The full InChI is InChI=1S/C16H12F2O3S/c1-22(20,21)13-8-5-11(6-9-13)15(19)10-7-12-3-2-4-14(17)16(12)18/h2-10H,1H3/b10-7+.
What are the key properties of (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 322.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 171352463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).