2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone

C15H11BrClNO5S — CID 2767315

IUPAC2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone
SMILESO=C(CBr)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C15H11BrClNO5S/c16-8-15(19)10-1-6-14(18(20)21)11(7-10)9-24(22,23)13-4-2-12(17)3-5-13/h1-7H,8-9H2
InChIKeyCEMLCGOHMCRJSX-UHFFFAOYSA-N
MW432.68 g/mol
LogP3.80
Rot. Bonds6

About 2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone

2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone (PubChem CID 2767315) has the molecular formula C15H11BrClNO5S and a molecular weight of 432.68 g/mol. Its IUPAC name is 2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone
PubChem CID2767315
Molecular FormulaC15H11BrClNO5S
Molecular Weight432.68 g/mol
Exact Mass430.92
IUPAC Name2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone
SMILESO=C(CBr)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C15H11BrClNO5S/c16-8-15(19)10-1-6-14(18(20)21)11(7-10)9-24(22,23)13-4-2-12(17)3-5-13/h1-7H,8-9H2
InChIKeyCEMLCGOHMCRJSX-UHFFFAOYSA-N
XLogP3.80
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.68
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone (CID 2767315) is 2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone is O=C(CBr)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone?
The InChIKey is CEMLCGOHMCRJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO5S/c16-8-15(19)10-1-6-14(18(20)21)11(7-10)9-24(22,23)13-4-2-12(17)3-5-13/h1-7H,8-9H2.
What are the key properties of 2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone?
2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone has a molecular weight of 432.68 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone is sourced from PubChem (CID 2767315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).