2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one

C12H14BrNO5S — CID 102549925

IUPAC2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one
SMILESCCC(Br)(C(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)CC
InChIInChI=1S/C12H14BrNO5S/c1-3-12(13,20(18,19)4-2)11(15)9-5-7-10(8-6-9)14(16)17/h5-8H,3-4H2,1-2H3
InChIKeyMYXMNJORBKPEHC-UHFFFAOYSA-N
MW364.22 g/mol
LogP2.71
Rot. Bonds6

About 2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one

2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one (PubChem CID 102549925) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is 2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one
PubChem CID102549925
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one
SMILESCCC(Br)(C(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)CC
InChIInChI=1S/C12H14BrNO5S/c1-3-12(13,20(18,19)4-2)11(15)9-5-7-10(8-6-9)14(16)17/h5-8H,3-4H2,1-2H3
InChIKeyMYXMNJORBKPEHC-UHFFFAOYSA-N
XLogP2.71
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 52.71
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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Related Compounds

2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one
CID 102549766
2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one
CID 102549908
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene
CID 129137304
2-bromo-1-(4-nitrophenyl)pentan-1-one
CID 11666378
3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one
CID 102549945
4-nitrobenzoic acid;trimethylsilane
CID 175438853
ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate
CID 10381184
2,2-diamino-1-(4-nitrophenyl)nonan-1-one
CID 142402457
butane-1-sulfonamide;4-nitrobenzoic acid
CID 174382044
[tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate
CID 145084820

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one?
The IUPAC name of 2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one (CID 102549925) is 2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one.
What is the SMILES notation for 2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one?
The canonical SMILES for 2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one is CCC(Br)(C(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)CC.
What is the InChIKey of 2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one?
The InChIKey is MYXMNJORBKPEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-3-12(13,20(18,19)4-2)11(15)9-5-7-10(8-6-9)14(16)17/h5-8H,3-4H2,1-2H3.
What are the key properties of 2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one?
2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one has a molecular weight of 364.22 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one is sourced from PubChem (CID 102549925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).