[4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

C15H15NO5S — CID 6898249

IUPAC[4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H15NO5S/c1-11-3-6-13(7-4-11)22(18,19)21-14-8-5-12(10-16-17)9-15(14)20-2/h3-10,17H,1-2H3/b16-10+
InChIKeyDSURLSDBSHMHDJ-MHWRWJLKSA-N
MW321.35 g/mol
LogP2.58
Rot. Bonds5

About [4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

[4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 6898249) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is [4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID6898249
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name[4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H15NO5S/c1-11-3-6-13(7-4-11)22(18,19)21-14-8-5-12(10-16-17)9-15(14)20-2/h3-10,17H,1-2H3/b16-10+
InChIKeyDSURLSDBSHMHDJ-MHWRWJLKSA-N
XLogP2.58
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 6898249) is [4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is DSURLSDBSHMHDJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-11-3-6-13(7-4-11)22(18,19)21-14-8-5-12(10-16-17)9-15(14)20-2/h3-10,17H,1-2H3/b16-10+.
What are the key properties of [4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 321.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-hydroxyiminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6898249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).