[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate

C19H12Cl2N2O5S — CID 126072907

IUPAC[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)cc1
InChIInChI=1S/C19H12Cl2N2O5S/c20-17-10-13(12-22-14-6-8-15(9-7-14)23(24)25)11-18(21)19(17)28-29(26,27)16-4-2-1-3-5-16/h1-12H/b22-12+
InChIKeyNIRVCTGDECFBLR-WSDLNYQXSA-N
MW451.29 g/mol
LogP5.42
Rot. Bonds6

About [2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate

[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate (PubChem CID 126072907) has the molecular formula C19H12Cl2N2O5S and a molecular weight of 451.29 g/mol. Its IUPAC name is [2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
PubChem CID126072907
Molecular FormulaC19H12Cl2N2O5S
Molecular Weight451.29 g/mol
Exact Mass449.98
IUPAC Name[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)cc1
InChIInChI=1S/C19H12Cl2N2O5S/c20-17-10-13(12-22-14-6-8-15(9-7-14)23(24)25)11-18(21)19(17)28-29(26,27)16-4-2-1-3-5-16/h1-12H/b22-12+
InChIKeyNIRVCTGDECFBLR-WSDLNYQXSA-N
XLogP5.42
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.29
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

[2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126219487
[2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126217888
[2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126074730
1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine
CID 126053218
2-[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenoxy]acetamide
CID 126225216
[2-chloro-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214351
[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate
CID 3329944
1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126208356
2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126051170
N-(2-chloro-4-nitrophenyl)-1-phenylmethanimine
CID 95564004
2-[2-chloro-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]acetamide
CID 126232825
[2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 3645506

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate?
The IUPAC name of [2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate (CID 126072907) is [2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate?
The canonical SMILES for [2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate is O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)cc1.
What is the InChIKey of [2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate?
The InChIKey is NIRVCTGDECFBLR-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H12Cl2N2O5S/c20-17-10-13(12-22-14-6-8-15(9-7-14)23(24)25)11-18(21)19(17)28-29(26,27)16-4-2-1-3-5-16/h1-12H/b22-12+.
What are the key properties of [2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate?
[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate has a molecular weight of 451.29 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126072907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).