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

C15H12O5S — CID 117170664

IUPAC3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
SMILESO=S1(=O)C=C(COc2cccc(O)c2)c2c(O)cccc21
InChIInChI=1S/C15H12O5S/c16-11-3-1-4-12(7-11)20-8-10-9-21(18,19)14-6-2-5-13(17)15(10)14/h1-7,9,16-17H,8H2
InChIKeyCSJRSMVXLYGJOC-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.31
Rot. Bonds3

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

3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol (PubChem CID 117170664) has the molecular formula C15H12O5S and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol.

Molecular Properties

Compound Name3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
PubChem CID117170664
Molecular FormulaC15H12O5S
Molecular Weight304.32 g/mol
Exact Mass304.04
IUPAC Name3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
SMILESO=S1(=O)C=C(COc2cccc(O)c2)c2c(O)cccc21
InChIInChI=1S/C15H12O5S/c16-11-3-1-4-12(7-11)20-8-10-9-21(18,19)14-6-2-5-13(17)15(10)14/h1-7,9,16-17H,8H2
InChIKeyCSJRSMVXLYGJOC-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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Related Compounds

3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170658
3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117177878
3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol
CID 117181212
3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170661
3-[(3-fluorophenoxy)methyl]-6-methyl-1-benzothiophene 1,1-dioxide
CID 117185570
3-[2-(1,1-dioxothietan-3-yl)ethoxy]phenol
CID 84703325
5-[(3-hydroxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 117216896
3-[(6-amino-2-pyridinyl)methoxy]phenol
CID 105469629
2-[(3-hydroxyphenoxy)methyl]-5-methylphenol
CID 117221141
3-(3-hydroxyphenoxy)propanal
CID 84765037
4-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid
CID 117216366
2-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1,3-thiazole-5-carboxylic acid
CID 117188113

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
The IUPAC name of 3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol (CID 117170664) is 3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol.
What is the SMILES notation for 3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
The canonical SMILES for 3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol is O=S1(=O)C=C(COc2cccc(O)c2)c2c(O)cccc21.
What is the InChIKey of 3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
The InChIKey is CSJRSMVXLYGJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5S/c16-11-3-1-4-12(7-11)20-8-10-9-21(18,19)14-6-2-5-13(17)15(10)14/h1-7,9,16-17H,8H2.
What are the key properties of 3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
3-[(3-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-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol is sourced from PubChem (CID 117170664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).