(1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate

C9H12O5S — CID 58375455

IUPAC(1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCC=C2C(=O)OCC21
InChIInChI=1S/C9H12O5S/c1-15(11,12)14-8-4-2-3-6-7(8)5-13-9(6)10/h3,7-8H,2,4-5H2,1H3
InChIKeyWZHCTEYEKOFXNV-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.22
Rot. Bonds2

About (1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate

(1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate (PubChem CID 58375455) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is (1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate.

Molecular Properties

Compound Name(1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate
PubChem CID58375455
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name(1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCC=C2C(=O)OCC21
InChIInChI=1S/C9H12O5S/c1-15(11,12)14-8-4-2-3-6-7(8)5-13-9(6)10/h3,7-8H,2,4-5H2,1H3
InChIKeyWZHCTEYEKOFXNV-UHFFFAOYSA-N
XLogP0.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.22
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 (1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate?
The IUPAC name of (1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate (CID 58375455) is (1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate.
What is the SMILES notation for (1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate?
The canonical SMILES for (1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate is CS(=O)(=O)OC1CCC=C2C(=O)OCC21.
What is the InChIKey of (1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate?
The InChIKey is WZHCTEYEKOFXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c1-15(11,12)14-8-4-2-3-6-7(8)5-13-9(6)10/h3,7-8H,2,4-5H2,1H3.
What are the key properties of (1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate?
(1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate has a molecular weight of 232.26 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate is sourced from PubChem (CID 58375455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).