[4-(1-benzofuran-5-yl)phenyl] methanesulfonate

C15H12O4S — CID 155568895

IUPAC[4-(1-benzofuran-5-yl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1
InChIInChI=1S/C15H12O4S/c1-20(16,17)19-14-5-2-11(3-6-14)12-4-7-15-13(10-12)8-9-18-15/h2-10H,1H3
InChIKeyLOFGIFHVEIRRPH-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.44
Rot. Bonds3

About [4-(1-benzofuran-5-yl)phenyl] methanesulfonate

[4-(1-benzofuran-5-yl)phenyl] methanesulfonate (PubChem CID 155568895) has the molecular formula C15H12O4S and a molecular weight of 288.32 g/mol. Its IUPAC name is [4-(1-benzofuran-5-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(1-benzofuran-5-yl)phenyl] methanesulfonate
PubChem CID155568895
Molecular FormulaC15H12O4S
Molecular Weight288.32 g/mol
Exact Mass288.05
IUPAC Name[4-(1-benzofuran-5-yl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1
InChIInChI=1S/C15H12O4S/c1-20(16,17)19-14-5-2-11(3-6-14)12-4-7-15-13(10-12)8-9-18-15/h2-10H,1H3
InChIKeyLOFGIFHVEIRRPH-UHFFFAOYSA-N
XLogP3.44
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.44
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 [4-(1-benzofuran-5-yl)phenyl] methanesulfonate?
The IUPAC name of [4-(1-benzofuran-5-yl)phenyl] methanesulfonate (CID 155568895) is [4-(1-benzofuran-5-yl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(1-benzofuran-5-yl)phenyl] methanesulfonate?
The canonical SMILES for [4-(1-benzofuran-5-yl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1.
What is the InChIKey of [4-(1-benzofuran-5-yl)phenyl] methanesulfonate?
The InChIKey is LOFGIFHVEIRRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4S/c1-20(16,17)19-14-5-2-11(3-6-14)12-4-7-15-13(10-12)8-9-18-15/h2-10H,1H3.
What are the key properties of [4-(1-benzofuran-5-yl)phenyl] methanesulfonate?
[4-(1-benzofuran-5-yl)phenyl] methanesulfonate has a molecular weight of 288.32 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzofuran-5-yl)phenyl] methanesulfonate is sourced from PubChem (CID 155568895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).