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

C12H10O5S — CID 5220203

IUPAC(2-methyl-4-oxopyran-3-yl) benzenesulfonate
SMILESCc1occc(=O)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H10O5S/c1-9-12(11(13)7-8-16-9)17-18(14,15)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyMFAQMOPOXYGODG-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.72
Rot. Bonds3

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

(2-methyl-4-oxopyran-3-yl) benzenesulfonate (PubChem CID 5220203) has the molecular formula C12H10O5S and a molecular weight of 266.27 g/mol. Its IUPAC name is (2-methyl-4-oxopyran-3-yl) benzenesulfonate.

Molecular Properties

Compound Name(2-methyl-4-oxopyran-3-yl) benzenesulfonate
PubChem CID5220203
Molecular FormulaC12H10O5S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Name(2-methyl-4-oxopyran-3-yl) benzenesulfonate
SMILESCc1occc(=O)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H10O5S/c1-9-12(11(13)7-8-16-9)17-18(14,15)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyMFAQMOPOXYGODG-UHFFFAOYSA-N
XLogP1.72
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.72
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) benzenesulfonate?
The IUPAC name of (2-methyl-4-oxopyran-3-yl) benzenesulfonate (CID 5220203) is (2-methyl-4-oxopyran-3-yl) benzenesulfonate.
What is the SMILES notation for (2-methyl-4-oxopyran-3-yl) benzenesulfonate?
The canonical SMILES for (2-methyl-4-oxopyran-3-yl) benzenesulfonate is Cc1occc(=O)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of (2-methyl-4-oxopyran-3-yl) benzenesulfonate?
The InChIKey is MFAQMOPOXYGODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5S/c1-9-12(11(13)7-8-16-9)17-18(14,15)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of (2-methyl-4-oxopyran-3-yl) benzenesulfonate?
(2-methyl-4-oxopyran-3-yl) benzenesulfonate has a molecular weight of 266.27 g/mol, XLogP of 1.72, 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) benzenesulfonate is sourced from PubChem (CID 5220203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).