(3-methoxy-2-oxopropyl) 4-methylbenzenesulfonate

C11H14O5S — CID 15889793

IUPAC(3-methoxy-2-oxopropyl) 4-methylbenzenesulfonate
SMILESCOCC(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O5S/c1-9-3-5-11(6-4-9)17(13,14)16-8-10(12)7-15-2/h3-6H,7-8H2,1-2H3
InChIKeyJQMHBPVAXVPNCJ-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.92
Rot. Bonds6

About (3-methoxy-2-oxopropyl) 4-methylbenzenesulfonate

(3-methoxy-2-oxopropyl) 4-methylbenzenesulfonate (PubChem CID 15889793) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is (3-methoxy-2-oxopropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-methoxy-2-oxopropyl) 4-methylbenzenesulfonate
PubChem CID15889793
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name(3-methoxy-2-oxopropyl) 4-methylbenzenesulfonate
SMILESCOCC(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O5S/c1-9-3-5-11(6-4-9)17(13,14)16-8-10(12)7-15-2/h3-6H,7-8H2,1-2H3
InChIKeyJQMHBPVAXVPNCJ-UHFFFAOYSA-N
XLogP0.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.92
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-methoxy-2-oxopropyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-methoxy-2-oxopropyl) 4-methylbenzenesulfonate (CID 15889793) is (3-methoxy-2-oxopropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-methoxy-2-oxopropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-methoxy-2-oxopropyl) 4-methylbenzenesulfonate is COCC(=O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3-methoxy-2-oxopropyl) 4-methylbenzenesulfonate?
The InChIKey is JQMHBPVAXVPNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-9-3-5-11(6-4-9)17(13,14)16-8-10(12)7-15-2/h3-6H,7-8H2,1-2H3.
What are the key properties of (3-methoxy-2-oxopropyl) 4-methylbenzenesulfonate?
(3-methoxy-2-oxopropyl) 4-methylbenzenesulfonate has a molecular weight of 258.29 g/mol, XLogP of 0.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2-oxopropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 15889793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).