[3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate

C22H21NO3S — CID 123336581

IUPAC[3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(C)/N=C/c3ccccc3)c2)cc1
InChIInChI=1S/C22H21NO3S/c1-17-11-13-22(14-12-17)27(24,25)26-21-10-6-9-20(15-21)18(2)23-16-19-7-4-3-5-8-19/h3-16,18H,1-2H3/b23-16+
InChIKeyAALKEZPQKJRKMM-XQNSMLJCSA-N
MW379.48 g/mol
LogP4.94
Rot. Bonds6

About [3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate

[3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 123336581) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is [3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID123336581
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name[3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(C)/N=C/c3ccccc3)c2)cc1
InChIInChI=1S/C22H21NO3S/c1-17-11-13-22(14-12-17)27(24,25)26-21-10-6-9-20(15-21)18(2)23-16-19-7-4-3-5-8-19/h3-16,18H,1-2H3/b23-16+
InChIKeyAALKEZPQKJRKMM-XQNSMLJCSA-N
XLogP4.94
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87298184
[3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 124850551
[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587
[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330
[(E)-benzylideneamino] 4-methylbenzenesulfonate
CID 20702846
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate
CID 66553530
[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 26012790
[3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87297713
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597

Frequently Asked Questions

What is the IUPAC name of [3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate (CID 123336581) is [3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(C(C)/N=C/c3ccccc3)c2)cc1.
What is the InChIKey of [3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is AALKEZPQKJRKMM-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-17-11-13-22(14-12-17)27(24,25)26-21-10-6-9-20(15-21)18(2)23-16-19-7-4-3-5-8-19/h3-16,18H,1-2H3/b23-16+.
What are the key properties of [3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate?
[3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 379.48 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 123336581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).