2-methyl-1-methylsulfonyl-3-nitrobenzene

C8H9NO4S — CID 11746002

IUPAC2-methyl-1-methylsulfonyl-3-nitrobenzene
SMILESCc1c([N+](=O)[O-])cccc1S(C)(=O)=O
InChIInChI=1S/C8H9NO4S/c1-6-7(9(10)11)4-3-5-8(6)14(2,12)13/h3-5H,1-2H3
InChIKeyAPAOXUFKDAKBPJ-UHFFFAOYSA-N
MW215.23 g/mol
LogP1.31
Rot. Bonds2

About 2-methyl-1-methylsulfonyl-3-nitrobenzene

2-methyl-1-methylsulfonyl-3-nitrobenzene (PubChem CID 11746002) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-methyl-1-methylsulfonyl-3-nitrobenzene.

Molecular Properties

Compound Name2-methyl-1-methylsulfonyl-3-nitrobenzene
PubChem CID11746002
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-methyl-1-methylsulfonyl-3-nitrobenzene
SMILESCc1c([N+](=O)[O-])cccc1S(C)(=O)=O
InChIInChI=1S/C8H9NO4S/c1-6-7(9(10)11)4-3-5-8(6)14(2,12)13/h3-5H,1-2H3
InChIKeyAPAOXUFKDAKBPJ-UHFFFAOYSA-N
XLogP1.31
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795
2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 38771912
2-methylsulfonyl-3-nitrobenzenesulfonamide
CID 142790539
(2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35296433
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
2-methyl-2-[methyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 62817099
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide
CID 112706312
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
CID 42950856
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfonyl-3-nitrobenzene?
The IUPAC name of 2-methyl-1-methylsulfonyl-3-nitrobenzene (CID 11746002) is 2-methyl-1-methylsulfonyl-3-nitrobenzene.
What is the SMILES notation for 2-methyl-1-methylsulfonyl-3-nitrobenzene?
The canonical SMILES for 2-methyl-1-methylsulfonyl-3-nitrobenzene is Cc1c([N+](=O)[O-])cccc1S(C)(=O)=O.
What is the InChIKey of 2-methyl-1-methylsulfonyl-3-nitrobenzene?
The InChIKey is APAOXUFKDAKBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-6-7(9(10)11)4-3-5-8(6)14(2,12)13/h3-5H,1-2H3.
What are the key properties of 2-methyl-1-methylsulfonyl-3-nitrobenzene?
2-methyl-1-methylsulfonyl-3-nitrobenzene has a molecular weight of 215.23 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfonyl-3-nitrobenzene is sourced from PubChem (CID 11746002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).