4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene

C8H8N2O6S — CID 168866179

IUPAC4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
SMILESCS(=O)(=O)c1ccc(C[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O6S/c1-17(15,16)7-3-2-6(5-9(11)12)8(4-7)10(13)14/h2-4H,5H2,1H3
InChIKeyDPXAOWJFBMUJRK-UHFFFAOYSA-N
MW260.23 g/mol
LogP0.77
Rot. Bonds4

About 4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene

4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene (PubChem CID 168866179) has the molecular formula C8H8N2O6S and a molecular weight of 260.23 g/mol. Its IUPAC name is 4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene.

Molecular Properties

Compound Name4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
PubChem CID168866179
Molecular FormulaC8H8N2O6S
Molecular Weight260.23 g/mol
Exact Mass260.01
IUPAC Name4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
SMILESCS(=O)(=O)c1ccc(C[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O6S/c1-17(15,16)7-3-2-6(5-9(11)12)8(4-7)10(13)14/h2-4H,5H2,1H3
InChIKeyDPXAOWJFBMUJRK-UHFFFAOYSA-N
XLogP0.77
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 50.77
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

(4-methylsulfonyl-2-nitrophenyl)methanamine
CID 44518858
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
CID 63196881
2-nitro-1,4-bis(nitromethyl)benzene
CID 20531411
3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine
CID 63196547
1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene
CID 63203175
N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine
CID 63199545
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
4-methylsulfonyl-2,6-dinitroaniline
CID 3715196

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene?
The IUPAC name of 4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene (CID 168866179) is 4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene.
What is the SMILES notation for 4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene?
The canonical SMILES for 4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene is CS(=O)(=O)c1ccc(C[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene?
The InChIKey is DPXAOWJFBMUJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O6S/c1-17(15,16)7-3-2-6(5-9(11)12)8(4-7)10(13)14/h2-4H,5H2,1H3.
What are the key properties of 4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene?
4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene has a molecular weight of 260.23 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene is sourced from PubChem (CID 168866179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).