[3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate

C19H15ClO5S — CID 54772144

IUPAC[3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)oc(=O)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H15ClO5S/c1-12-3-9-16(10-4-12)26(22,23)25-17-11-13(2)24-19(21)18(17)14-5-7-15(20)8-6-14/h3-11H,1-2H3
InChIKeyIEDZHYAAWAWNCH-UHFFFAOYSA-N
MW390.84 g/mol
LogP4.34
Rot. Bonds4

About [3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate

[3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate (PubChem CID 54772144) has the molecular formula C19H15ClO5S and a molecular weight of 390.84 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate
PubChem CID54772144
Molecular FormulaC19H15ClO5S
Molecular Weight390.84 g/mol
Exact Mass390.03
IUPAC Name[3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)oc(=O)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H15ClO5S/c1-12-3-9-16(10-4-12)26(22,23)25-17-11-13(2)24-19(21)18(17)14-5-7-15(20)8-6-14/h3-11H,1-2H3
InChIKeyIEDZHYAAWAWNCH-UHFFFAOYSA-N
XLogP4.34
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 54.34
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 [3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate (CID 54772144) is [3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(C)oc(=O)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate?
The InChIKey is IEDZHYAAWAWNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO5S/c1-12-3-9-16(10-4-12)26(22,23)25-17-11-13(2)24-19(21)18(17)14-5-7-15(20)8-6-14/h3-11H,1-2H3.
What are the key properties of [3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate?
[3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate has a molecular weight of 390.84 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54772144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).