[4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate

C20H15Cl2NO3S — CID 126215281

IUPAC[4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1Cl
InChIInChI=1S/C20H15Cl2NO3S/c1-14-2-7-17(12-20(14)22)23-13-15-3-8-18(9-4-15)26-27(24,25)19-10-5-16(21)6-11-19/h2-13H,1H3/b23-13+
InChIKeyFIKBDONMENRBBV-YDZHTSKRSA-N
MW420.32 g/mol
LogP5.82
Rot. Bonds5

About [4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate

[4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126215281) has the molecular formula C20H15Cl2NO3S and a molecular weight of 420.32 g/mol. Its IUPAC name is [4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126215281
Molecular FormulaC20H15Cl2NO3S
Molecular Weight420.32 g/mol
Exact Mass419.01
IUPAC Name[4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1Cl
InChIInChI=1S/C20H15Cl2NO3S/c1-14-2-7-17(12-20(14)22)23-13-15-3-8-18(9-4-15)26-27(24,25)19-10-5-16(21)6-11-19/h2-13H,1H3/b23-13+
InChIKeyFIKBDONMENRBBV-YDZHTSKRSA-N
XLogP5.82
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 55.82
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

[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate
CID 3329944
[4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126220484
[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126219325
[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126217097
[2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126222203
N-(3-chloro-4-methylphenyl)-1-(4-nitrophenyl)methanimine
CID 690795
[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126217491
[3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126220218
[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126221242
[2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126217888
N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126220781
[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126225468

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate (CID 126215281) is [4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate is Cc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1Cl.
What is the InChIKey of [4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is FIKBDONMENRBBV-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H15Cl2NO3S/c1-14-2-7-17(12-20(14)22)23-13-15-3-8-18(9-4-15)26-27(24,25)19-10-5-16(21)6-11-19/h2-13H,1H3/b23-13+.
What are the key properties of [4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
[4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 420.32 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126215281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).