1-Methyl-4-[(1-nitropropyl)sulfonyl]benzene

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Basic information

CAS: 42759-54-6
Standard SMILES: CCC([N+](=O)[O-])S(=O)(=O)c1ccc(C)cc1
InChIKey: ZXUBNAPNIFKMMX-UHFFFAOYSA-N
Molecular formula: C10H13NO4S
Average molar mass: 243.28 g/mol
Monoisotopic mass: 243.05652907

Names & identifiers

Preferred name: 1-Methyl-4-[(1-nitropropyl)sulfonyl]benzene
IUPAC: 1-methyl-4-(1-nitropropylsulfonyl)benzene

Names & synonyms

42759-54-61-methyl-4-[(1-nitropropyl)sulfonyl]benzene1-methyl-4-(1-nitropropylsulfonyl)benzeneNSC140315DTXSID00300991NSC-140315DS-0030991-Methyl-4-(1-nitropropane-1-sulfonyl)benzene

Database identifiers

CAS: 42759-54-6
PubChem CID: 284484
DTXSID: DTXSID00300991

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 88.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 333

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Compound notes

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