1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone

C14H8Cl2FNO5S — CID 10739240

IUPAC1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H8Cl2FNO5S/c15-10-5-8(1-3-12(10)17)13(19)7-24(22,23)14-4-2-9(18(20)21)6-11(14)16/h1-6H,7H2
InChIKeyPZDIDANURYOBII-UHFFFAOYSA-N
MW392.19 g/mol
LogP3.70
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone

1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone (PubChem CID 10739240) has the molecular formula C14H8Cl2FNO5S and a molecular weight of 392.19 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone
PubChem CID10739240
Molecular FormulaC14H8Cl2FNO5S
Molecular Weight392.19 g/mol
Exact Mass390.95
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H8Cl2FNO5S/c15-10-5-8(1-3-12(10)17)13(19)7-24(22,23)14-4-2-9(18(20)21)6-11(14)16/h1-6H,7H2
InChIKeyPZDIDANURYOBII-UHFFFAOYSA-N
XLogP3.70
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone
CID 102115741
1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone
CID 10522501
methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate
CID 23274961
2-(3-chloro-4-fluorophenyl)sulfonyl-1-(3-chlorophenyl)ethanone
CID 64635764
sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride
CID 173278342
2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone
CID 110825396
N-[4-chloro-5-fluoro-2-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4158192
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone
CID 147702771
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone
CID 162413850
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone (CID 10739240) is 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone is O=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone?
The InChIKey is PZDIDANURYOBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2FNO5S/c15-10-5-8(1-3-12(10)17)13(19)7-24(22,23)14-4-2-9(18(20)21)6-11(14)16/h1-6H,7H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone?
1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone has a molecular weight of 392.19 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone is sourced from PubChem (CID 10739240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).