[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate

C18H15NO6S — CID 126093107

IUPAC[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
SMILESCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H15NO6S/c1-12-15(18(20)24-19-12)10-13-8-9-16(17(11-13)23-2)25-26(21,22)14-6-4-3-5-7-14/h3-11H,1-2H3/b15-10-
InChIKeyAZLCKAXGIZKPMJ-GDNBJRDFSA-N
MW373.39 g/mol
LogP2.78
Rot. Bonds5

About [2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate

[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate (PubChem CID 126093107) has the molecular formula C18H15NO6S and a molecular weight of 373.39 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
PubChem CID126093107
Molecular FormulaC18H15NO6S
Molecular Weight373.39 g/mol
Exact Mass373.06
IUPAC Name[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
SMILESCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H15NO6S/c1-12-15(18(20)24-19-12)10-13-8-9-16(17(11-13)23-2)25-26(21,22)14-6-4-3-5-7-14/h3-11H,1-2H3/b15-10-
InChIKeyAZLCKAXGIZKPMJ-GDNBJRDFSA-N
XLogP2.78
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2267364
4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 701594
[4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126094573
[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 126083256
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 5386572
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate
CID 50871486
[2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126084475
[2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126083463
(4E)-3-methyl-4-[(2,4,6-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 177461741
[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzenesulfonate
CID 2027424
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135637395

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate (CID 126093107) is [2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate is COc1cc(/C=C2\C(=O)ON=C2C)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate?
The InChIKey is AZLCKAXGIZKPMJ-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H15NO6S/c1-12-15(18(20)24-19-12)10-13-8-9-16(17(11-13)23-2)25-26(21,22)14-6-4-3-5-7-14/h3-11H,1-2H3/b15-10-.
What are the key properties of [2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate?
[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate has a molecular weight of 373.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126093107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).