methyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate

C14H20O4S — CID 118512772

IUPACmethyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate
SMILESCOS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C14H20O4S/c1-8-9(2)13(19(15,16)17-6)10(3)11-7-14(4,5)18-12(8)11/h7H2,1-6H3
InChIKeyGJGKJPDBYWEXPW-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.66
Rot. Bonds2

About methyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate

methyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate (PubChem CID 118512772) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate.

Molecular Properties

Compound Namemethyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate
PubChem CID118512772
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Namemethyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate
SMILESCOS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C14H20O4S/c1-8-9(2)13(19(15,16)17-6)10(3)11-7-14(4,5)18-12(8)11/h7H2,1-6H3
InChIKeyGJGKJPDBYWEXPW-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate?
The IUPAC name of methyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate (CID 118512772) is methyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate.
What is the SMILES notation for methyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate?
The canonical SMILES for methyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate is COS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.
What is the InChIKey of methyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate?
The InChIKey is GJGKJPDBYWEXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-8-9(2)13(19(15,16)17-6)10(3)11-7-14(4,5)18-12(8)11/h7H2,1-6H3.
What are the key properties of methyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate?
methyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate has a molecular weight of 284.38 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate is sourced from PubChem (CID 118512772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).