(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate

C11H12O5S — CID 590774

IUPAC(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate
SMILESCC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc21
InChIInChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
InChIKeyCXWYCAYNZXSHTF-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.22
Rot. Bonds2

About (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate

(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate (PubChem CID 590774) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate
PubChem CID590774
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate
SMILESCC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc21
InChIInChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
InChIKeyCXWYCAYNZXSHTF-UHFFFAOYSA-N
XLogP1.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate?
The IUPAC name of (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate (CID 590774) is (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate.
What is the SMILES notation for (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate?
The canonical SMILES for (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate is CC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc21.
What is the InChIKey of (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate?
The InChIKey is CXWYCAYNZXSHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate?
(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate has a molecular weight of 256.28 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate is sourced from PubChem (CID 590774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).