(3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate

C15H20O6S — CID 13088531

IUPAC(3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C
InChIInChI=1S/C15H20O6S/c1-9(2)13(16)20-14-15(3,4)11-8-10(21-22(5,17)18)6-7-12(11)19-14/h6-9,14H,1-5H3
InChIKeyMJZZRBWRDQLBRC-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.22
Rot. Bonds4

About (3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate

(3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate (PubChem CID 13088531) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is (3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate
PubChem CID13088531
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Name(3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C
InChIInChI=1S/C15H20O6S/c1-9(2)13(16)20-14-15(3,4)11-8-10(21-22(5,17)18)6-7-12(11)19-14/h6-9,14H,1-5H3
InChIKeyMJZZRBWRDQLBRC-UHFFFAOYSA-N
XLogP2.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate?
The IUPAC name of (3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate (CID 13088531) is (3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate.
What is the SMILES notation for (3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate?
The canonical SMILES for (3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate is CC(C)C(=O)OC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C.
What is the InChIKey of (3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate?
The InChIKey is MJZZRBWRDQLBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6S/c1-9(2)13(16)20-14-15(3,4)11-8-10(21-22(5,17)18)6-7-12(11)19-14/h6-9,14H,1-5H3.
What are the key properties of (3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate?
(3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate has a molecular weight of 328.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate is sourced from PubChem (CID 13088531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).