3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one

C16H14O5S — CID 56930675

IUPAC3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one
SMILESCOc1ccc2c(c1)OS(=O)(=O)C(Cc1ccccc1)C2=O
InChIInChI=1S/C16H14O5S/c1-20-12-7-8-13-14(10-12)21-22(18,19)15(16(13)17)9-11-5-3-2-4-6-11/h2-8,10,15H,9H2,1H3
InChIKeyMRIKWPHVUFWAIK-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.21
Rot. Bonds3

About 3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one

3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one (PubChem CID 56930675) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one.

Molecular Properties

Compound Name3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one
PubChem CID56930675
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one
SMILESCOc1ccc2c(c1)OS(=O)(=O)C(Cc1ccccc1)C2=O
InChIInChI=1S/C16H14O5S/c1-20-12-7-8-13-14(10-12)21-22(18,19)15(16(13)17)9-11-5-3-2-4-6-11/h2-8,10,15H,9H2,1H3
InChIKeyMRIKWPHVUFWAIK-UHFFFAOYSA-N
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 54329755
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CID 101410052
5-methoxy-2-methyl-3-[methyl(2-phenylethyl)amino]-2,3-dihydroinden-1-one
CID 54098619
4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
CID 91064588
8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
CID 102049944
(6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one
CID 71746934
5-methoxy-3-[(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 132915596
2-benzyl-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 114708832
6-methoxy-1-benzofuran-3-one
CID 585368
(3S)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one;(3R)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 139082868
(2S)-6-methoxy-2-[(2R)-6-methoxy-3-oxo-2-phenyl-1-benzofuran-2-yl]-2-phenyl-1-benzofuran-3-one
CID 11826912
2-benzoyl-5-methoxyindene-1,3-dione
CID 122369760

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one?
The IUPAC name of 3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one (CID 56930675) is 3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one.
What is the SMILES notation for 3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one?
The canonical SMILES for 3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one is COc1ccc2c(c1)OS(=O)(=O)C(Cc1ccccc1)C2=O.
What is the InChIKey of 3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one?
The InChIKey is MRIKWPHVUFWAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S/c1-20-12-7-8-13-14(10-12)21-22(18,19)15(16(13)17)9-11-5-3-2-4-6-11/h2-8,10,15H,9H2,1H3.
What are the key properties of 3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one?
3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one has a molecular weight of 318.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one is sourced from PubChem (CID 56930675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).