[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate

C15H14ClNO5S — CID 2287155

IUPAC[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C=NO)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H14ClNO5S/c1-10-3-5-12(6-4-10)23(19,20)22-15-13(16)7-11(9-17-18)8-14(15)21-2/h3-9,18H,1-2H3
InChIKeyDOTXQIYVLDEJDS-UHFFFAOYSA-N
MW355.80 g/mol
LogP3.23
Rot. Bonds5

About [2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate

[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 2287155) has the molecular formula C15H14ClNO5S and a molecular weight of 355.80 g/mol. Its IUPAC name is [2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID2287155
Molecular FormulaC15H14ClNO5S
Molecular Weight355.80 g/mol
Exact Mass355.03
IUPAC Name[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C=NO)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H14ClNO5S/c1-10-3-5-12(6-4-10)23(19,20)22-15-13(16)7-11(9-17-18)8-14(15)21-2/h3-9,18H,1-2H3
InChIKeyDOTXQIYVLDEJDS-UHFFFAOYSA-N
XLogP3.23
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 53.23
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

[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 94830054
[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126219325
[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126072572
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126326077
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126342490
[2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 2742135
[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126319891
dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate
CID 126071501
[2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2271274
[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 4-methylbenzenesulfonate
CID 2288717
[2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126214035
[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126082416

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate (CID 2287155) is [2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(C=NO)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is DOTXQIYVLDEJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO5S/c1-10-3-5-12(6-4-10)23(19,20)22-15-13(16)7-11(9-17-18)8-14(15)21-2/h3-9,18H,1-2H3.
What are the key properties of [2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate?
[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 355.80 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2287155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).