4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one

C16H14O6S — CID 136647119

IUPAC4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)C=Cc2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C16H14O6S/c1-10-9-14(18)15(16(19)22-10)13(17)8-5-11-3-6-12(7-4-11)23(2,20)21/h3-9,18H,1-2H3
InChIKeyNQBQKGLJGPRNRC-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.95
Rot. Bonds4

About 4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one (PubChem CID 136647119) has the molecular formula C16H14O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
PubChem CID136647119
Molecular FormulaC16H14O6S
Molecular Weight334.35 g/mol
Exact Mass334.05
IUPAC Name4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)C=Cc2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C16H14O6S/c1-10-9-14(18)15(16(19)22-10)13(17)8-5-11-3-6-12(7-4-11)23(2,20)21/h3-9,18H,1-2H3
InChIKeyNQBQKGLJGPRNRC-UHFFFAOYSA-N
XLogP1.95
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one (CID 136647119) is 4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)C=Cc2ccc(S(C)(=O)=O)cc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one?
The InChIKey is NQBQKGLJGPRNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S/c1-10-9-14(18)15(16(19)22-10)13(17)8-5-11-3-6-12(7-4-11)23(2,20)21/h3-9,18H,1-2H3.
What are the key properties of 4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one has a molecular weight of 334.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 136647119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).