[2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate

C21H19NO3S — CID 126218820

IUPAC[2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate
SMILESCc1cccc(/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C21H19NO3S/c1-16-9-8-13-20(17(16)2)22-15-18-10-6-7-14-21(18)25-26(23,24)19-11-4-3-5-12-19/h3-15H,1-2H3/b22-15+
InChIKeyQYUHKPMYECDRAA-PXLXIMEGSA-N
MW365.45 g/mol
LogP4.82
Rot. Bonds5

About [2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate

[2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate (PubChem CID 126218820) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is [2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate
PubChem CID126218820
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name[2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate
SMILESCc1cccc(/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C21H19NO3S/c1-16-9-8-13-20(17(16)2)22-15-18-10-6-7-14-21(18)25-26(23,24)19-11-4-3-5-12-19/h3-15H,1-2H3/b22-15+
InChIKeyQYUHKPMYECDRAA-PXLXIMEGSA-N
XLogP4.82
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.82
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

[2-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126219717
[2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate
CID 126220047
[4-[(2,3-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126207241
[4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 126221701
[4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217666
N-(2,3-dimethylphenyl)-1-[2-[(2-fluorophenyl)methoxy]phenyl]methanimine
CID 126221634
[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 78614107
(2-methylphenyl) 4-methylsulfonylbenzenesulfonate
CID 39977497
[2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126214035
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
[2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzenesulfonate
CID 73233988
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate (CID 126218820) is [2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate is Cc1cccc(/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of [2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate?
The InChIKey is QYUHKPMYECDRAA-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-16-9-8-13-20(17(16)2)22-15-18-10-6-7-14-21(18)25-26(23,24)19-11-4-3-5-12-19/h3-15H,1-2H3/b22-15+.
What are the key properties of [2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate?
[2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate has a molecular weight of 365.45 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126218820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).