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

C19H13Cl2NO3S — CID 126219487

IUPAC[2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1c(Cl)cc(/C=N/c2ccccc2)cc1Cl)c1ccccc1
InChIInChI=1S/C19H13Cl2NO3S/c20-17-11-14(13-22-15-7-3-1-4-8-15)12-18(21)19(17)25-26(23,24)16-9-5-2-6-10-16/h1-13H/b22-13+
InChIKeyTZJJWJBKCXSPSH-LPYMAVHISA-N
MW406.29 g/mol
LogP5.51
Rot. Bonds5

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

[2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate (PubChem CID 126219487) has the molecular formula C19H13Cl2NO3S and a molecular weight of 406.29 g/mol. Its IUPAC name is [2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate
PubChem CID126219487
Molecular FormulaC19H13Cl2NO3S
Molecular Weight406.29 g/mol
Exact Mass405.00
IUPAC Name[2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1c(Cl)cc(/C=N/c2ccccc2)cc1Cl)c1ccccc1
InChIInChI=1S/C19H13Cl2NO3S/c20-17-11-14(13-22-15-7-3-1-4-8-15)12-18(21)19(17)25-26(23,24)16-9-5-2-6-10-16/h1-13H/b22-13+
InChIKeyTZJJWJBKCXSPSH-LPYMAVHISA-N
XLogP5.51
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.29
LogP ≤ 55.51
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

[2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126217888
[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126072907
[2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126224557
[2-chloro-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214351
[2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126216804
[2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126218700
[2-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126219717
[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126219325
(2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate
CID 22886382
[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126217491
[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126223119
[2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126308395

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate?
The IUPAC name of [2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate (CID 126219487) is [2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate.
What is the SMILES notation for [2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate?
The canonical SMILES for [2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate is O=S(=O)(Oc1c(Cl)cc(/C=N/c2ccccc2)cc1Cl)c1ccccc1.
What is the InChIKey of [2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate?
The InChIKey is TZJJWJBKCXSPSH-LPYMAVHISA-N. The full InChI is InChI=1S/C19H13Cl2NO3S/c20-17-11-14(13-22-15-7-3-1-4-8-15)12-18(21)19(17)25-26(23,24)16-9-5-2-6-10-16/h1-13H/b22-13+.
What are the key properties of [2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate?
[2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate has a molecular weight of 406.29 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate is sourced from PubChem (CID 126219487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).