3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol

C15H12O5S — CID 117170648

IUPAC3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
SMILESO=S1(=O)C=C(COc2ccccc2O)c2c(O)cccc21
InChIInChI=1S/C15H12O5S/c16-11-4-1-2-6-13(11)20-8-10-9-21(18,19)14-7-3-5-12(17)15(10)14/h1-7,9,16-17H,8H2
InChIKeyKGRBFJUZZBJGPJ-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.31
Rot. Bonds3

About 3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol

3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol (PubChem CID 117170648) has the molecular formula C15H12O5S and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol.

Molecular Properties

Compound Name3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
PubChem CID117170648
Molecular FormulaC15H12O5S
Molecular Weight304.32 g/mol
Exact Mass304.04
IUPAC Name3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
SMILESO=S1(=O)C=C(COc2ccccc2O)c2c(O)cccc21
InChIInChI=1S/C15H12O5S/c16-11-4-1-2-6-13(11)20-8-10-9-21(18,19)14-7-3-5-12(17)15(10)14/h1-7,9,16-17H,8H2
InChIKeyKGRBFJUZZBJGPJ-UHFFFAOYSA-N
XLogP2.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
The IUPAC name of 3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol (CID 117170648) is 3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol.
What is the SMILES notation for 3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
The canonical SMILES for 3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol is O=S1(=O)C=C(COc2ccccc2O)c2c(O)cccc21.
What is the InChIKey of 3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
The InChIKey is KGRBFJUZZBJGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5S/c16-11-4-1-2-6-13(11)20-8-10-9-21(18,19)14-7-3-5-12(17)15(10)14/h1-7,9,16-17H,8H2.
What are the key properties of 3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol has a molecular weight of 304.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol is sourced from PubChem (CID 117170648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).