[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate

C16H17NO5S — CID 6898171

IUPAC[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO5S/c1-3-21-16-10-13(11-17-18)6-9-15(16)22-23(19,20)14-7-4-12(2)5-8-14/h4-11,18H,3H2,1-2H3/b17-11+
InChIKeyHGDFCODWMVUDAB-GZTJUZNOSA-N
MW335.38 g/mol
LogP2.97
Rot. Bonds6

About [2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate

[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 6898171) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID6898171
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO5S/c1-3-21-16-10-13(11-17-18)6-9-15(16)22-23(19,20)14-7-4-12(2)5-8-14/h4-11,18H,3H2,1-2H3/b17-11+
InChIKeyHGDFCODWMVUDAB-GZTJUZNOSA-N
XLogP2.97
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.97
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 [2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate (CID 6898171) is [2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate is CCOc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is HGDFCODWMVUDAB-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-3-21-16-10-13(11-17-18)6-9-15(16)22-23(19,20)14-7-4-12(2)5-8-14/h4-11,18H,3H2,1-2H3/b17-11+.
What are the key properties of [2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate?
[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 335.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6898171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).