(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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Related Compounds

(7-methyl-1-benzofuran-3-yl)methyl methanesulfonate
CID 90300126
(2,3,6-trichlorophenyl)methyl methanesulfonate
CID 139714395
(5,6,7-trichloro-1-benzofuran-3-yl)methyl formate
CID 87852242
(2-chloro-5-fluorophenyl)methyl methanesulfonate
CID 139022578
(2,5-dichloro-4-pyridinyl)methyl methanesulfonate
CID 134191892
6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one
CID 74539560
3-amino-6,8-dichlorochromen-4-one
CID 102172554
3-(anilinomethyl)-6,8-dichlorochromen-4-one
CID 170946544
(4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate
CID 171823283
(5-ethyl-2-fluorophenyl)methyl methanesulfonate
CID 130132959
3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880363
7-chloro-3-(2-methylpropyl)-5-propan-2-yl-1-benzofuran
CID 146620408

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).