(5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate

C10H8Cl2O4S — CID 118564134

IUPAC(5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1coc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C10H8Cl2O4S/c1-17(13,14)16-5-6-4-15-10-8(6)2-7(11)3-9(10)12/h2-4H,5H2,1H3
InChIKeyVVJVFZFVNMXKOX-UHFFFAOYSA-N
MW295.14 g/mol
LogP3.22
Rot. Bonds3

About (5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate

(5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate (PubChem CID 118564134) has the molecular formula C10H8Cl2O4S and a molecular weight of 295.14 g/mol. Its IUPAC name is (5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate
PubChem CID118564134
Molecular FormulaC10H8Cl2O4S
Molecular Weight295.14 g/mol
Exact Mass293.95
IUPAC Name(5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1coc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C10H8Cl2O4S/c1-17(13,14)16-5-6-4-15-10-8(6)2-7(11)3-9(10)12/h2-4H,5H2,1H3
InChIKeyVVJVFZFVNMXKOX-UHFFFAOYSA-N
XLogP3.22
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 53.22
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 (5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate?
The IUPAC name of (5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate (CID 118564134) is (5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate.
What is the SMILES notation for (5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate?
The canonical SMILES for (5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate is CS(=O)(=O)OCc1coc2c(Cl)cc(Cl)cc12.
What is the InChIKey of (5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate?
The InChIKey is VVJVFZFVNMXKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O4S/c1-17(13,14)16-5-6-4-15-10-8(6)2-7(11)3-9(10)12/h2-4H,5H2,1H3.
What are the key properties of (5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate?
(5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate has a molecular weight of 295.14 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate is sourced from PubChem (CID 118564134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).