[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

C21H18ClNO4S — CID 126207903

IUPAC[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/N=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H18ClNO4S/c1-15-3-10-20(11-4-15)28(24,25)27-21-12-5-17(22)13-16(21)14-23-18-6-8-19(26-2)9-7-18/h3-14H,1-2H3/b23-14+
InChIKeyNMYWSWXNGGVBBU-OEAKJJBVSA-N
MW415.90 g/mol
LogP5.18
Rot. Bonds6

About [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126207903) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126207903
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Name[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/N=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H18ClNO4S/c1-15-3-10-20(11-4-15)28(24,25)27-21-12-5-17(22)13-16(21)14-23-18-6-8-19(26-2)9-7-18/h3-14H,1-2H3/b23-14+
InChIKeyNMYWSWXNGGVBBU-OEAKJJBVSA-N
XLogP5.18
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.18
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

[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126225468
[4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126219818
[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126217491
1-(5-chloro-2-ethoxyphenyl)-N-[4-(4-methoxyphenoxy)phenyl]methanimine
CID 126099886
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126218432
[2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126222203
[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126218382
2-[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126214472
[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214040
[2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 2742135
[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126221242

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (CID 126207903) is [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is COc1ccc(/N=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is NMYWSWXNGGVBBU-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c1-15-3-10-20(11-4-15)28(24,25)27-21-12-5-17(22)13-16(21)14-23-18-6-8-19(26-2)9-7-18/h3-14H,1-2H3/b23-14+.
What are the key properties of [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 415.90 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126207903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).