6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one

C₁₉H₁₅ClO₇S₂ — CID 152766502

About 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one

6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one (PubChem CID 152766502) has the molecular formula C₁₉H₁₅ClO₇S₂ and a molecular weight of 454.91 g/mol. Its IUPAC name is 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one.

Molecular Properties

• Compound Name: 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one
• PubChem CID: 152766502
• Molecular Formula: C₁₉H₁₅ClO₇S₂
• Molecular Weight: 454.91 g/mol
• Exact Mass: 453.99
• IUPAC Name: 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one
• SMILES: COc1ccc(/C=C/S(=O)(=O)CS(=O)(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
• InChI: InChI=1S/C19H15ClO7S2/c1-26-16-5-2-13(3-6-16)8-9-28(22,23)12-29(24,25)18-11-14-10-15(20)4-7-17(14)27-19(18)21/h2-11H,12H2,1H3/b9-8+
• InChIKey: PFOYGRKVOHJVHT-CMDGGOBGSA-N
• XLogP: 3.27
• TPSA: 107.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.91
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one?

The IUPAC name of 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one (CID 152766502) is 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one.

What is the SMILES notation for 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one?

The canonical SMILES for 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one is COc1ccc(/C=C/S(=O)(=O)CS(=O)(=O)c2cc3cc(Cl)ccc3oc2=O)cc1.

What is the InChIKey of 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one?

The InChIKey is PFOYGRKVOHJVHT-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H15ClO7S2/c1-26-16-5-2-13(3-6-16)8-9-28(22,23)12-29(24,25)18-11-14-10-15(20)4-7-17(14)27-19(18)21/h2-11H,12H2,1H3/b9-8+.

What are the key properties of 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one?

6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one has a molecular weight of 454.91 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one is sourced from PubChem (CID 152766502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152766502 — identifiers, structure, computed properties (public domain)

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