(Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one

C11H11FO3S — CID 134949319

IUPAC(Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one
SMILESC/C=C(\F)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H11FO3S/c1-3-10(12)11(13)8-4-6-9(7-5-8)16(2,14)15/h3-7H,1-2H3/b10-3-
InChIKeyIGHSVOIWHHYRMM-KMKOMSMNSA-N
MW242.27 g/mol
LogP2.15
Rot. Bonds3

About (Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one

(Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one (PubChem CID 134949319) has the molecular formula C11H11FO3S and a molecular weight of 242.27 g/mol. Its IUPAC name is (Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one
PubChem CID134949319
Molecular FormulaC11H11FO3S
Molecular Weight242.27 g/mol
Exact Mass242.04
IUPAC Name(Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one
SMILESC/C=C(\F)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H11FO3S/c1-3-10(12)11(13)8-4-6-9(7-5-8)16(2,14)15/h3-7H,1-2H3/b10-3-
InChIKeyIGHSVOIWHHYRMM-KMKOMSMNSA-N
XLogP2.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one?
The IUPAC name of (Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one (CID 134949319) is (Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one?
The canonical SMILES for (Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one is C/C=C(\F)C(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one?
The InChIKey is IGHSVOIWHHYRMM-KMKOMSMNSA-N. The full InChI is InChI=1S/C11H11FO3S/c1-3-10(12)11(13)8-4-6-9(7-5-8)16(2,14)15/h3-7H,1-2H3/b10-3-.
What are the key properties of (Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one?
(Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one has a molecular weight of 242.27 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one is sourced from PubChem (CID 134949319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).