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

C19H12Cl3NO3S — CID 126217888

IUPAC[2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1c(Cl)cc(/C=N/c2ccccc2)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C19H12Cl3NO3S/c20-14-6-8-16(9-7-14)27(24,25)26-19-17(21)10-13(11-18(19)22)12-23-15-4-2-1-3-5-15/h1-12H/b23-12+
InChIKeyMQKOUPPIUOTJHZ-FSJBWODESA-N
MW440.74 g/mol
LogP6.17
Rot. Bonds5

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

[2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate (PubChem CID 126217888) has the molecular formula C19H12Cl3NO3S and a molecular weight of 440.74 g/mol. Its IUPAC name is [2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
PubChem CID126217888
Molecular FormulaC19H12Cl3NO3S
Molecular Weight440.74 g/mol
Exact Mass438.96
IUPAC Name[2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1c(Cl)cc(/C=N/c2ccccc2)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C19H12Cl3NO3S/c20-14-6-8-16(9-7-14)27(24,25)26-19-17(21)10-13(11-18(19)22)12-23-15-4-2-1-3-5-15/h1-12H/b23-12+
InChIKeyMQKOUPPIUOTJHZ-FSJBWODESA-N
XLogP6.17
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.74
LogP ≤ 56.17
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] benzenesulfonate
CID 126219487
[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126072907
[2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126218700
[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-chloro-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214351
[2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126224557
(2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate
CID 22886382
[2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126222203
[4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126215281
[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126221604
[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126219325

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate (CID 126217888) is [2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate is O=S(=O)(Oc1c(Cl)cc(/C=N/c2ccccc2)cc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of [2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate?
The InChIKey is MQKOUPPIUOTJHZ-FSJBWODESA-N. The full InChI is InChI=1S/C19H12Cl3NO3S/c20-14-6-8-16(9-7-14)27(24,25)26-19-17(21)10-13(11-18(19)22)12-23-15-4-2-1-3-5-15/h1-12H/b23-12+.
What are the key properties of [2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate?
[2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate has a molecular weight of 440.74 g/mol, XLogP of 6.17, 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] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126217888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).