1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate

C12H13FO4S — CID 118564142

IUPAC1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate
SMILESCc1cc2occ(C(C)OS(C)(=O)=O)c2cc1F
InChIInChI=1S/C12H13FO4S/c1-7-4-12-9(5-11(7)13)10(6-16-12)8(2)17-18(3,14)15/h4-6,8H,1-3H3
InChIKeyHFPXJIJHKGYUKJ-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.92
Rot. Bonds3

About 1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate

1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate (PubChem CID 118564142) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate
PubChem CID118564142
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Name1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate
SMILESCc1cc2occ(C(C)OS(C)(=O)=O)c2cc1F
InChIInChI=1S/C12H13FO4S/c1-7-4-12-9(5-11(7)13)10(6-16-12)8(2)17-18(3,14)15/h4-6,8H,1-3H3
InChIKeyHFPXJIJHKGYUKJ-UHFFFAOYSA-N
XLogP2.92
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate?
The IUPAC name of 1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate (CID 118564142) is 1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate.
What is the SMILES notation for 1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate?
The canonical SMILES for 1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate is Cc1cc2occ(C(C)OS(C)(=O)=O)c2cc1F.
What is the InChIKey of 1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate?
The InChIKey is HFPXJIJHKGYUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4S/c1-7-4-12-9(5-11(7)13)10(6-16-12)8(2)17-18(3,14)15/h4-6,8H,1-3H3.
What are the key properties of 1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate?
1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate has a molecular weight of 272.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate is sourced from PubChem (CID 118564142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).