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

C14H13NO4S — CID 6897903

IUPAC[2-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2/C=N/O)cc1
InChIInChI=1S/C14H13NO4S/c1-11-6-8-13(9-7-11)20(17,18)19-14-5-3-2-4-12(14)10-15-16/h2-10,16H,1H3/b15-10+
InChIKeyWIISXRJVRVHADW-XNTDXEJSSA-N
MW291.33 g/mol
LogP2.57
Rot. Bonds4

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

[2-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 6897903) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is [2-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID6897903
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name[2-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2/C=N/O)cc1
InChIInChI=1S/C14H13NO4S/c1-11-6-8-13(9-7-11)20(17,18)19-14-5-3-2-4-12(14)10-15-16/h2-10,16H,1H3/b15-10+
InChIKeyWIISXRJVRVHADW-XNTDXEJSSA-N
XLogP2.57
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N'-[(E)-(2-hydroxyphenyl)methylidene]-4-methylbenzene-1-sulfonohydrazide
CID 135412016
[4-[(Diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2270493
2-[(E)-(2-carbamothioylhydrazinylidene)methyl]phenyl 4-methylbenzenesulfonate
CID 9593980
2-[(Diaminomethylene)carbonohydrazonoyl]phenyl 4-methylbenzenesulfonate
CID 5347679
N-tosylsalicylaldehyde imine
CID 768968
N-[(2-hydroxyphenyl)methylidene]-4-methylbenzenesulfonamide
CID 135431823
n'-(2-Hydroxybenzylidene)benzenesulfonohydrazide
CID 135685199
o-Tolyl p-toluenesulfonate
CID 222524
4-{(E)-[(diaminomethylidene)hydrazinylidene]methyl}phenyl 4-methylbenzenesulfonate
CID 5792983
[3-[(E)-[(E)-[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]phenyl] methanesulfonate;4-methylbenzenesulfonic acid
CID 9570004
1-hydroxy-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 136005007
salicylaldehyde N-tosylhydrazone
CID 229203

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate (CID 6897903) is [2-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/O)cc1.
What is the InChIKey of [2-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is WIISXRJVRVHADW-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-11-6-8-13(9-7-11)20(17,18)19-14-5-3-2-4-12(14)10-15-16/h2-10,16H,1H3/b15-10+.
What are the key properties of [2-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate?
[2-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 291.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-hydroxyiminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6897903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).