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

C9H10N2O6S — CID 14438868

IUPAC2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene
SMILESCc1c([N+](=O)[O-])cc(S(C)(=O)=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O6S/c1-5-7(10(12)13)4-8(18(3,16)17)6(2)9(5)11(14)15/h4H,1-3H3
InChIKeyCGGKBGMBINSZLZ-UHFFFAOYSA-N
MW274.25 g/mol
LogP1.52
Rot. Bonds3

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

2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene (PubChem CID 14438868) has the molecular formula C9H10N2O6S and a molecular weight of 274.25 g/mol. Its IUPAC name is 2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene.

Molecular Properties

Compound Name2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene
PubChem CID14438868
Molecular FormulaC9H10N2O6S
Molecular Weight274.25 g/mol
Exact Mass274.03
IUPAC Name2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene
SMILESCc1c([N+](=O)[O-])cc(S(C)(=O)=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O6S/c1-5-7(10(12)13)4-8(18(3,16)17)6(2)9(5)11(14)15/h4H,1-3H3
InChIKeyCGGKBGMBINSZLZ-UHFFFAOYSA-N
XLogP1.52
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 51.52
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

1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene
CID 14438873
3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline
CID 23335968
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
3-methyl-2,4-dinitrobenzenesulfonamide
CID 87787870
1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene
CID 150941727
lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate
CID 101305384
N,N-difluoro-3-methyl-2,4,6-trinitroaniline
CID 134935424
1,5-difluoro-3-methylsulfonyl-2-nitrobenzene
CID 12700929
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984
ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795
2-methyl-1,3,5-trinitrobenzene
CID 87172748

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene?
The IUPAC name of 2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene (CID 14438868) is 2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene.
What is the SMILES notation for 2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene?
The canonical SMILES for 2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene is Cc1c([N+](=O)[O-])cc(S(C)(=O)=O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene?
The InChIKey is CGGKBGMBINSZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6S/c1-5-7(10(12)13)4-8(18(3,16)17)6(2)9(5)11(14)15/h4H,1-3H3.
What are the key properties of 2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene?
2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene has a molecular weight of 274.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene is sourced from PubChem (CID 14438868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).