[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

C21H17Cl2NO3S2 — CID 2742136

IUPAC[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCSc1cccc(/N=C/c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H17Cl2NO3S2/c1-14-6-8-19(9-7-14)29(25,26)27-21-15(10-16(22)11-20(21)23)13-24-17-4-3-5-18(12-17)28-2/h3-13H,1-2H3/b24-13+
InChIKeyYLLFXANUGSHWPN-ZMOGYAJESA-N
MW466.41 g/mol
LogP6.54
Rot. Bonds6

About [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 2742136) has the molecular formula C21H17Cl2NO3S2 and a molecular weight of 466.41 g/mol. Its IUPAC name is [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID2742136
Molecular FormulaC21H17Cl2NO3S2
Molecular Weight466.41 g/mol
Exact Mass465.00
IUPAC Name[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCSc1cccc(/N=C/c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H17Cl2NO3S2/c1-14-6-8-19(9-7-14)29(25,26)27-21-15(10-16(22)11-20(21)23)13-24-17-4-3-5-18(12-17)28-2/h3-13H,1-2H3/b24-13+
InChIKeyYLLFXANUGSHWPN-ZMOGYAJESA-N
XLogP6.54
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 2742135
[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 23908283
(E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 170872333
[2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126217888
[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126218382
[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126219325
[2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126219487
[2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126218700
[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126207903
[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2287155
[2-chloro-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214351
[2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126098706

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (CID 2742136) is [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is CSc1cccc(/N=C/c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is YLLFXANUGSHWPN-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H17Cl2NO3S2/c1-14-6-8-19(9-7-14)29(25,26)27-21-15(10-16(22)11-20(21)23)13-24-17-4-3-5-18(12-17)28-2/h3-13H,1-2H3/b24-13+.
What are the key properties of [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 466.41 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2742136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).