[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate

C17H14O6S — CID 4601532

IUPAC[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
SMILESCOc1cccc(C=C2Oc3cc(OS(C)(=O)=O)ccc3C2=O)c1
InChIInChI=1S/C17H14O6S/c1-21-12-5-3-4-11(8-12)9-16-17(18)14-7-6-13(10-15(14)22-16)23-24(2,19)20/h3-10H,1-2H3
InChIKeySQXBQUJMAOIZIU-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.65
Rot. Bonds4

About [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate

[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate (PubChem CID 4601532) has the molecular formula C17H14O6S and a molecular weight of 346.36 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
PubChem CID4601532
Molecular FormulaC17H14O6S
Molecular Weight346.36 g/mol
Exact Mass346.05
IUPAC Name[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
SMILESCOc1cccc(C=C2Oc3cc(OS(C)(=O)=O)ccc3C2=O)c1
InChIInChI=1S/C17H14O6S/c1-21-12-5-3-4-11(8-12)9-16-17(18)14-7-6-13(10-15(14)22-16)23-24(2,19)20/h3-10H,1-2H3
InChIKeySQXBQUJMAOIZIU-UHFFFAOYSA-N
XLogP2.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide
CID 163120653
2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 85064486
2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6236165
[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 6177668
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate
CID 2002858
[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 941262
6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3810008
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 18835906
tert-butyl 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265365
6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265656

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate?
The IUPAC name of [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate (CID 4601532) is [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate is COc1cccc(C=C2Oc3cc(OS(C)(=O)=O)ccc3C2=O)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate?
The InChIKey is SQXBQUJMAOIZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6S/c1-21-12-5-3-4-11(8-12)9-16-17(18)14-7-6-13(10-15(14)22-16)23-24(2,19)20/h3-10H,1-2H3.
What are the key properties of [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate?
[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate has a molecular weight of 346.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate is sourced from PubChem (CID 4601532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).