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

C11H14O5S — CID 536079

IUPAC(2-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate
SMILESCC1(C)c2cc(OS(C)(=O)=O)ccc2OC1O
InChIInChI=1S/C11H14O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6,10,12H,1-3H3
InChIKeyKNHJTPLSWOEZHZ-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.01
Rot. Bonds2

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

(2-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate (PubChem CID 536079) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is (2-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate.

Molecular Properties

Compound Name(2-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate
PubChem CID536079
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name(2-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate
SMILESCC1(C)c2cc(OS(C)(=O)=O)ccc2OC1O
InChIInChI=1S/C11H14O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6,10,12H,1-3H3
InChIKeyKNHJTPLSWOEZHZ-UHFFFAOYSA-N
XLogP1.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.01
H-Bond Donors ≤ 51
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-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate?
The IUPAC name of (2-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate (CID 536079) is (2-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate.
What is the SMILES notation for (2-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate?
The canonical SMILES for (2-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate is CC1(C)c2cc(OS(C)(=O)=O)ccc2OC1O.
What is the InChIKey of (2-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate?
The InChIKey is KNHJTPLSWOEZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6,10,12H,1-3H3.
What are the key properties of (2-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate?
(2-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate has a molecular weight of 258.29 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate is sourced from PubChem (CID 536079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).