1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one

C16H12FNO5S — CID 71873609

IUPAC1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C16H12FNO5S/c1-24(22,23)16-9-5-12(10-14(16)17)15(19)8-4-11-2-6-13(7-3-11)18(20)21/h2-10H,1H3
InChIKeyJELMBNHBIFYBCT-UHFFFAOYSA-N
MW349.34 g/mol
LogP3.03
Rot. Bonds5

About 1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one

1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 71873609) has the molecular formula C16H12FNO5S and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID71873609
Molecular FormulaC16H12FNO5S
Molecular Weight349.34 g/mol
Exact Mass349.04
IUPAC Name1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C16H12FNO5S/c1-24(22,23)16-9-5-12(10-14(16)17)15(19)8-4-11-2-6-13(7-3-11)18(20)21/h2-10H,1H3
InChIKeyJELMBNHBIFYBCT-UHFFFAOYSA-N
XLogP3.03
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 23629010
N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide
CID 6372239
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637
3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722
(E)-3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6021810
3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3322189
1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 71999663
(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
CID 48923127
1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3123837
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 71873609) is 1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one is CS(=O)(=O)c1ccc(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is JELMBNHBIFYBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO5S/c1-24(22,23)16-9-5-12(10-14(16)17)15(19)8-4-11-2-6-13(7-3-11)18(20)21/h2-10H,1H3.
What are the key properties of 1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 349.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 71873609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).