[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate

C14H11BrClNO5S — CID 126072572

IUPAC[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(/C=N\O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H11BrClNO5S/c1-21-13-7-9(8-17-18)6-12(15)14(13)22-23(19,20)11-4-2-10(16)3-5-11/h2-8,18H,1H3/b17-8-
InChIKeyKJAAWGIBDFHUIE-IUXPMGMMSA-N
MW420.67 g/mol
LogP3.69
Rot. Bonds5

About [2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate

[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 126072572) has the molecular formula C14H11BrClNO5S and a molecular weight of 420.67 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
PubChem CID126072572
Molecular FormulaC14H11BrClNO5S
Molecular Weight420.67 g/mol
Exact Mass418.92
IUPAC Name[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(/C=N\O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H11BrClNO5S/c1-21-13-7-9(8-17-18)6-12(15)14(13)22-23(19,20)11-4-2-10(16)3-5-11/h2-8,18H,1H3/b17-8-
InChIKeyKJAAWGIBDFHUIE-IUXPMGMMSA-N
XLogP3.69
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.67
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126221604
[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2287155
3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid
CID 134717200
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 1321073
[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126217491
[2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3700421
[2-bromo-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126078826
[2-bromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126069798
[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126076629
[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126214007
[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126224818
[2,6-dibromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126325574

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate (CID 126072572) is [2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate is COc1cc(/C=N\O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate?
The InChIKey is KJAAWGIBDFHUIE-IUXPMGMMSA-N. The full InChI is InChI=1S/C14H11BrClNO5S/c1-21-13-7-9(8-17-18)6-12(15)14(13)22-23(19,20)11-4-2-10(16)3-5-11/h2-8,18H,1H3/b17-8-.
What are the key properties of [2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate?
[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 420.67 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126072572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).