ethane;1-methylsulfonyl-2-nitrobenzene

C9H13NO4S — CID 143845795

IUPACethane;1-methylsulfonyl-2-nitrobenzene
SMILESCC.CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO4S.C2H6/c1-13(11,12)7-5-3-2-4-6(7)8(9)10;1-2/h2-5H,1H3;1-2H3
InChIKeyPJPGHDRDAQPYDT-UHFFFAOYSA-N
MW231.27 g/mol
LogP2.02
Rot. Bonds2

About ethane;1-methylsulfonyl-2-nitrobenzene

ethane;1-methylsulfonyl-2-nitrobenzene (PubChem CID 143845795) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is ethane;1-methylsulfonyl-2-nitrobenzene.

Molecular Properties

Compound Nameethane;1-methylsulfonyl-2-nitrobenzene
PubChem CID143845795
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Nameethane;1-methylsulfonyl-2-nitrobenzene
SMILESCC.CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO4S.C2H6/c1-13(11,12)7-5-3-2-4-6(7)8(9)10;1-2/h2-5H,1H3;1-2H3
InChIKeyPJPGHDRDAQPYDT-UHFFFAOYSA-N
XLogP2.02
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 52.02
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

2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187
(2-nitrophenyl)sulfonylazanide;uranium
CID 169307604
3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium
CID 21294242
dimethylsulfonio-(2-nitrophenyl)sulfonylazanide
CID 177427762
2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene
CID 177164518
N-[2-(methanesulfonamido)phenyl]-2-nitrobenzenesulfonamide
CID 39837774
2-methylsulfonyl-3-nitrobenzenesulfonamide
CID 142790539
1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene
CID 71398625
N-(2-methylsulfonylphenyl)-2-nitrobenzamide
CID 22245129

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylsulfonyl-2-nitrobenzene?
The IUPAC name of ethane;1-methylsulfonyl-2-nitrobenzene (CID 143845795) is ethane;1-methylsulfonyl-2-nitrobenzene.
What is the SMILES notation for ethane;1-methylsulfonyl-2-nitrobenzene?
The canonical SMILES for ethane;1-methylsulfonyl-2-nitrobenzene is CC.CS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethane;1-methylsulfonyl-2-nitrobenzene?
The InChIKey is PJPGHDRDAQPYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4S.C2H6/c1-13(11,12)7-5-3-2-4-6(7)8(9)10;1-2/h2-5H,1H3;1-2H3.
What are the key properties of ethane;1-methylsulfonyl-2-nitrobenzene?
ethane;1-methylsulfonyl-2-nitrobenzene has a molecular weight of 231.27 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylsulfonyl-2-nitrobenzene is sourced from PubChem (CID 143845795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).