(2-methyl-6-oxopyran-4-yl) 4-methylbenzenesulfonate

C13H12O5S — CID 15947422

IUPAC(2-methyl-6-oxopyran-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)oc(=O)c2)cc1
InChIInChI=1S/C13H12O5S/c1-9-3-5-12(6-4-9)19(15,16)18-11-7-10(2)17-13(14)8-11/h3-8H,1-2H3
InChIKeyIVLPTLDWKVHYNK-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.02
Rot. Bonds3

About (2-methyl-6-oxopyran-4-yl) 4-methylbenzenesulfonate

(2-methyl-6-oxopyran-4-yl) 4-methylbenzenesulfonate (PubChem CID 15947422) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is (2-methyl-6-oxopyran-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methyl-6-oxopyran-4-yl) 4-methylbenzenesulfonate
PubChem CID15947422
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name(2-methyl-6-oxopyran-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)oc(=O)c2)cc1
InChIInChI=1S/C13H12O5S/c1-9-3-5-12(6-4-9)19(15,16)18-11-7-10(2)17-13(14)8-11/h3-8H,1-2H3
InChIKeyIVLPTLDWKVHYNK-UHFFFAOYSA-N
XLogP2.02
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.02
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-6-oxopyran-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-methyl-6-oxopyran-4-yl) 4-methylbenzenesulfonate (CID 15947422) is (2-methyl-6-oxopyran-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-methyl-6-oxopyran-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-methyl-6-oxopyran-4-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(C)oc(=O)c2)cc1.
What is the InChIKey of (2-methyl-6-oxopyran-4-yl) 4-methylbenzenesulfonate?
The InChIKey is IVLPTLDWKVHYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c1-9-3-5-12(6-4-9)19(15,16)18-11-7-10(2)17-13(14)8-11/h3-8H,1-2H3.
What are the key properties of (2-methyl-6-oxopyran-4-yl) 4-methylbenzenesulfonate?
(2-methyl-6-oxopyran-4-yl) 4-methylbenzenesulfonate has a molecular weight of 280.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-oxopyran-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 15947422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).