(2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate

C12H9ClO5S — CID 3783181

IUPAC(2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate
SMILESCc1occc(=O)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClO5S/c1-8-12(11(14)6-7-17-8)18-19(15,16)10-4-2-9(13)3-5-10/h2-7H,1H3
InChIKeyYPVDQJSFCSBESO-UHFFFAOYSA-N
MW300.72 g/mol
LogP2.37
Rot. Bonds3

About (2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate

(2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate (PubChem CID 3783181) has the molecular formula C12H9ClO5S and a molecular weight of 300.72 g/mol. Its IUPAC name is (2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate
PubChem CID3783181
Molecular FormulaC12H9ClO5S
Molecular Weight300.72 g/mol
Exact Mass299.99
IUPAC Name(2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate
SMILESCc1occc(=O)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClO5S/c1-8-12(11(14)6-7-17-8)18-19(15,16)10-4-2-9(13)3-5-10/h2-7H,1H3
InChIKeyYPVDQJSFCSBESO-UHFFFAOYSA-N
XLogP2.37
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate?
The IUPAC name of (2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate (CID 3783181) is (2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate?
The canonical SMILES for (2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate is Cc1occc(=O)c1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate?
The InChIKey is YPVDQJSFCSBESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO5S/c1-8-12(11(14)6-7-17-8)18-19(15,16)10-4-2-9(13)3-5-10/h2-7H,1H3.
What are the key properties of (2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate?
(2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate has a molecular weight of 300.72 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxopyran-3-yl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 3783181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).