2-Methyl-4-methoxy-5-nitrophenyl mesylate

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Basic information

Standard SMILES: COc1cc(C)c(OS(C)(=O)=O)cc1[N+](=O)[O-]
InChIKey: LCLAXBUVJCURLK-UHFFFAOYSA-N
Molecular formula: C9H11NO6S
Average molar mass: 261.25 g/mol
Monoisotopic mass: 261.03070824

Names & identifiers

Preferred name: 2-Methyl-4-methoxy-5-nitrophenyl mesylate
IUPAC: (4-methoxy-2-methyl-5-nitrophenyl) methanesulfonate

Names & synonyms

SCHEMBL9195019LCLAXBUVJCURLK-UHFFFAOYSA-N2-methyl-4-methoxy-5-nitropheyl mesylate2-methyl-4-methoxy-5-nitrophenyl mesylate

Database identifiers

PubChem CID: 19821156

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 107 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 370

Related reactions

9 records

New reaction record

HRID 139066As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 212198As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 934688As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1029992As productuspto-grants-1992_04

HRID 1029993As reactantuspto-grants-1992_04

HRID 1029998As reactantuspto-grants-1992_04

HRID 2050749As productuspto-grants-1991_05

HRID 2050750As reactantuspto-grants-1991_05

Compound notes

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