1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene

C12H16N2O6S — CID 14438873

IUPAC1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene
SMILESCCCCS(=O)(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N2O6S/c1-4-5-6-21(19,20)11-7-10(13(15)16)8(2)12(9(11)3)14(17)18/h7H,4-6H2,1-3H3
InChIKeyHUZVKDPPPOEFBW-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.69
Rot. Bonds6

About 1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene

1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene (PubChem CID 14438873) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene.

Molecular Properties

Compound Name1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene
PubChem CID14438873
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene
SMILESCCCCS(=O)(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N2O6S/c1-4-5-6-21(19,20)11-7-10(13(15)16)8(2)12(9(11)3)14(17)18/h7H,4-6H2,1-3H3
InChIKeyHUZVKDPPPOEFBW-UHFFFAOYSA-N
XLogP2.69
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene
CID 14438868
4-butylsulfonyl-2-nitroaniline
CID 135078250
2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene
CID 117059498
3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline
CID 23335968
ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
CID 23009689
3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 43510452
3-methyl-2,4-dinitrobenzenesulfonamide
CID 87787870
3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium
CID 19357394
6-(2-nitrophenyl)sulfonylhexan-3-one
CID 106808564
4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576
4-dodecyl-3,5-dinitrobenzenesulfonic acid
CID 58734835
3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969391

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene?
The IUPAC name of 1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene (CID 14438873) is 1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene.
What is the SMILES notation for 1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene?
The canonical SMILES for 1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene is CCCCS(=O)(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene?
The InChIKey is HUZVKDPPPOEFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-4-5-6-21(19,20)11-7-10(13(15)16)8(2)12(9(11)3)14(17)18/h7H,4-6H2,1-3H3.
What are the key properties of 1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene?
1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene has a molecular weight of 316.34 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene is sourced from PubChem (CID 14438873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).