5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene

C12H14N2O8S — CID 74046100

IUPAC5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene
SMILESCCC(C)c1cc([N+](=O)[O-])c(S(=O)(=O)C=COO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O8S/c1-3-8(2)9-6-10(13(15)16)12(11(7-9)14(17)18)23(20,21)5-4-22-19/h4-8,19H,3H2,1-2H3
InChIKeyNNUNZRXFTXBLKF-UHFFFAOYSA-N
MW346.32 g/mol
LogP2.75
Rot. Bonds7

About 5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene

5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene (PubChem CID 74046100) has the molecular formula C12H14N2O8S and a molecular weight of 346.32 g/mol. Its IUPAC name is 5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene.

Molecular Properties

Compound Name5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene
PubChem CID74046100
Molecular FormulaC12H14N2O8S
Molecular Weight346.32 g/mol
Exact Mass346.05
IUPAC Name5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene
SMILESCCC(C)c1cc([N+](=O)[O-])c(S(=O)(=O)C=COO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O8S/c1-3-8(2)9-6-10(13(15)16)12(11(7-9)14(17)18)23(20,21)5-4-22-19/h4-8,19H,3H2,1-2H3
InChIKeyNNUNZRXFTXBLKF-UHFFFAOYSA-N
XLogP2.75
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43001005
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 27519609
5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol
CID 171261227
[(2R)-1-[4-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2651963
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2651964
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone
CID 55318642
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7865832
butan-2-yl 4-butan-2-ylbenzenesulfonate
CID 20754274

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene?
The IUPAC name of 5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene (CID 74046100) is 5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene.
What is the SMILES notation for 5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene?
The canonical SMILES for 5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene is CCC(C)c1cc([N+](=O)[O-])c(S(=O)(=O)C=COO)c([N+](=O)[O-])c1.
What is the InChIKey of 5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene?
The InChIKey is NNUNZRXFTXBLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O8S/c1-3-8(2)9-6-10(13(15)16)12(11(7-9)14(17)18)23(20,21)5-4-22-19/h4-8,19H,3H2,1-2H3.
What are the key properties of 5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene?
5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene has a molecular weight of 346.32 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-(2-hydroperoxyethenylsulfonyl)-1,3-dinitrobenzene is sourced from PubChem (CID 74046100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).