4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one

C17H14O6S — CID 54695448

IUPAC4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one
SMILESCOc1ccc2c(O)c(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1
InChIInChI=1S/C17H14O6S/c1-10-3-6-12(7-4-10)24(20,21)16-15(18)13-8-5-11(22-2)9-14(13)23-17(16)19/h3-9,18H,1-2H3
InChIKeyMIMQIINYYNYLCQ-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.65
Rot. Bonds3

About 4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one

4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one (PubChem CID 54695448) has the molecular formula C17H14O6S and a molecular weight of 346.36 g/mol. Its IUPAC name is 4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one
PubChem CID54695448
Molecular FormulaC17H14O6S
Molecular Weight346.36 g/mol
Exact Mass346.05
IUPAC Name4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one
SMILESCOc1ccc2c(O)c(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1
InChIInChI=1S/C17H14O6S/c1-10-3-6-12(7-4-10)24(20,21)16-15(18)13-8-5-11(22-2)9-14(13)23-17(16)19/h3-9,18H,1-2H3
InChIKeyMIMQIINYYNYLCQ-UHFFFAOYSA-N
XLogP2.65
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one?
The IUPAC name of 4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one (CID 54695448) is 4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one.
What is the SMILES notation for 4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one?
The canonical SMILES for 4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one is COc1ccc2c(O)c(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1.
What is the InChIKey of 4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one?
The InChIKey is MIMQIINYYNYLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6S/c1-10-3-6-12(7-4-10)24(20,21)16-15(18)13-8-5-11(22-2)9-14(13)23-17(16)19/h3-9,18H,1-2H3.
What are the key properties of 4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one?
4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one has a molecular weight of 346.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one is sourced from PubChem (CID 54695448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).