4-methylsulfonyl-2,6-dinitroaniline

C7H7N3O6S — CID 3715196

IUPAC4-methylsulfonyl-2,6-dinitroaniline
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O6S/c1-17(15,16)4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3
InChIKeyGZNCKEGJECDSPF-UHFFFAOYSA-N
MW261.21 g/mol
LogP0.49
Rot. Bonds3

About 4-methylsulfonyl-2,6-dinitroaniline

4-methylsulfonyl-2,6-dinitroaniline (PubChem CID 3715196) has the molecular formula C7H7N3O6S and a molecular weight of 261.21 g/mol. Its IUPAC name is 4-methylsulfonyl-2,6-dinitroaniline.

Molecular Properties

Compound Name4-methylsulfonyl-2,6-dinitroaniline
PubChem CID3715196
Molecular FormulaC7H7N3O6S
Molecular Weight261.21 g/mol
Exact Mass261.01
IUPAC Name4-methylsulfonyl-2,6-dinitroaniline
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O6S/c1-17(15,16)4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3
InChIKeyGZNCKEGJECDSPF-UHFFFAOYSA-N
XLogP0.49
TPSA146.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine
CID 161403923
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
(4-methylsulfonyl-2-nitrophenyl)methanamine
CID 44518858
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline
CID 23145228
3-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 175686611
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
CID 168866179

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2,6-dinitroaniline?
The IUPAC name of 4-methylsulfonyl-2,6-dinitroaniline (CID 3715196) is 4-methylsulfonyl-2,6-dinitroaniline.
What is the SMILES notation for 4-methylsulfonyl-2,6-dinitroaniline?
The canonical SMILES for 4-methylsulfonyl-2,6-dinitroaniline is CS(=O)(=O)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methylsulfonyl-2,6-dinitroaniline?
The InChIKey is GZNCKEGJECDSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O6S/c1-17(15,16)4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3.
What are the key properties of 4-methylsulfonyl-2,6-dinitroaniline?
4-methylsulfonyl-2,6-dinitroaniline has a molecular weight of 261.21 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2,6-dinitroaniline is sourced from PubChem (CID 3715196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).