3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol

C16H14O5S — CID 117177894

IUPAC3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
SMILESCOc1ccc(OCC2=CS(=O)(=O)c3cc(O)ccc32)cc1
InChIInChI=1S/C16H14O5S/c1-20-13-3-5-14(6-4-13)21-9-11-10-22(18,19)16-8-12(17)2-7-15(11)16/h2-8,10,17H,9H2,1H3
InChIKeyAGNPHBMLCXFADG-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.61
Rot. Bonds4

About 3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol

3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol (PubChem CID 117177894) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
PubChem CID117177894
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
SMILESCOc1ccc(OCC2=CS(=O)(=O)c3cc(O)ccc32)cc1
InChIInChI=1S/C16H14O5S/c1-20-13-3-5-14(6-4-13)21-9-11-10-22(18,19)16-8-12(17)2-7-15(11)16/h2-8,10,17H,9H2,1H3
InChIKeyAGNPHBMLCXFADG-UHFFFAOYSA-N
XLogP2.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol with MolForge

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

Launch Full Analysis

Related Compounds

3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170661
2-(6-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117122044
5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117185025
4-[(4-methoxyphenoxy)methyl]-2-methyl-1,3-thiazole 1,1-dioxide
CID 117191202
5-methoxy-2-[(4-methoxyphenoxy)methyl]phenol
CID 117221300
[5-hydroxy-2-(4-methoxyphenyl)phenyl] acetate
CID 164597980
4-[2-(4-methoxyanilino)ethoxy]phenol
CID 71735773
methane;4-methoxyphenol
CID 159494332
2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117179595
5-methoxy-2-(4-methoxyphenyl)phenol
CID 10933283
bis(4-methoxyphenol);zirconium(2+);dichloride
CID 172849740
5-hydroxy-2-(4-methoxyphenyl)indene-1,3-dione
CID 22600577

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol?
The IUPAC name of 3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol (CID 117177894) is 3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol.
What is the SMILES notation for 3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol?
The canonical SMILES for 3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol is COc1ccc(OCC2=CS(=O)(=O)c3cc(O)ccc32)cc1.
What is the InChIKey of 3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol?
The InChIKey is AGNPHBMLCXFADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S/c1-20-13-3-5-14(6-4-13)21-9-11-10-22(18,19)16-8-12(17)2-7-15(11)16/h2-8,10,17H,9H2,1H3.
What are the key properties of 3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol?
3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol has a molecular weight of 318.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol is sourced from PubChem (CID 117177894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).