(methoxyamino) 4-methylbenzenesulfonate

C8H11NO4S — CID 175159749

IUPAC(methoxyamino) 4-methylbenzenesulfonate
SMILESCONOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C8H11NO4S/c1-7-3-5-8(6-4-7)14(10,11)13-9-12-2/h3-6,9H,1-2H3
InChIKeyLJDBWJYDVPDBFE-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.77
Rot. Bonds4

About (methoxyamino) 4-methylbenzenesulfonate

(methoxyamino) 4-methylbenzenesulfonate (PubChem CID 175159749) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is (methoxyamino) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(methoxyamino) 4-methylbenzenesulfonate
PubChem CID175159749
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name(methoxyamino) 4-methylbenzenesulfonate
SMILESCONOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C8H11NO4S/c1-7-3-5-8(6-4-7)14(10,11)13-9-12-2/h3-6,9H,1-2H3
InChIKeyLJDBWJYDVPDBFE-UHFFFAOYSA-N
XLogP0.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
(2-tert-butylhydrazinyl) 4-methylbenzenesulfonate
CID 57039564
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
amino 4-methylbenzenesulfonate
CID 10965249
[2-(2-methylpropyl)hydrazinyl] 4-methylbenzenesulfonate
CID 87143000
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179
(4-methylphenyl)sulfonyl sulfate
CID 23103740
bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
CID 140663364
dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate
CID 13230226

Frequently Asked Questions

What is the IUPAC name of (methoxyamino) 4-methylbenzenesulfonate?
The IUPAC name of (methoxyamino) 4-methylbenzenesulfonate (CID 175159749) is (methoxyamino) 4-methylbenzenesulfonate.
What is the SMILES notation for (methoxyamino) 4-methylbenzenesulfonate?
The canonical SMILES for (methoxyamino) 4-methylbenzenesulfonate is CONOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (methoxyamino) 4-methylbenzenesulfonate?
The InChIKey is LJDBWJYDVPDBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-7-3-5-8(6-4-7)14(10,11)13-9-12-2/h3-6,9H,1-2H3.
What are the key properties of (methoxyamino) 4-methylbenzenesulfonate?
(methoxyamino) 4-methylbenzenesulfonate has a molecular weight of 217.25 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (methoxyamino) 4-methylbenzenesulfonate is sourced from PubChem (CID 175159749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).