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

C15H11FO4S — CID 117170658

IUPAC3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
SMILESO=S1(=O)C=C(COc2cccc(F)c2)c2c(O)cccc21
InChIInChI=1S/C15H11FO4S/c16-11-3-1-4-12(7-11)20-8-10-9-21(18,19)14-6-2-5-13(17)15(10)14/h1-7,9,17H,8H2
InChIKeyXIISVIHOLQVEDE-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.74
Rot. Bonds3

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

3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol (PubChem CID 117170658) has the molecular formula C15H11FO4S and a molecular weight of 306.31 g/mol. Its IUPAC name is 3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol.

Molecular Properties

Compound Name3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
PubChem CID117170658
Molecular FormulaC15H11FO4S
Molecular Weight306.31 g/mol
Exact Mass306.04
IUPAC Name3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
SMILESO=S1(=O)C=C(COc2cccc(F)c2)c2c(O)cccc21
InChIInChI=1S/C15H11FO4S/c16-11-3-1-4-12(7-11)20-8-10-9-21(18,19)14-6-2-5-13(17)15(10)14/h1-7,9,17H,8H2
InChIKeyXIISVIHOLQVEDE-UHFFFAOYSA-N
XLogP2.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170664
3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117177878
3-[(3-fluorophenoxy)methyl]-6-methyl-1-benzothiophene 1,1-dioxide
CID 117185570
4-[(3-fluorophenoxy)methyl]benzene-1,2-diol
CID 117220383
3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170661
5-amino-2-[(3-fluorophenoxy)methyl]phenol
CID 117219630
2-[(3-fluorophenoxy)methyl]-5-methoxyphenol
CID 117221189
3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol
CID 117181212
7-fluoro-2-[(3-fluorophenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117183047
[5-[(3-fluorophenoxy)methyl]furan-2-yl]methanol
CID 82080187
5-[(3-fluorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63380111
3-[(3-fluorophenoxy)methyl]-1,2,5-thiadiazole
CID 130899394

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
The IUPAC name of 3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol (CID 117170658) is 3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol.
What is the SMILES notation for 3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
The canonical SMILES for 3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol is O=S1(=O)C=C(COc2cccc(F)c2)c2c(O)cccc21.
What is the InChIKey of 3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
The InChIKey is XIISVIHOLQVEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO4S/c16-11-3-1-4-12(7-11)20-8-10-9-21(18,19)14-6-2-5-13(17)15(10)14/h1-7,9,17H,8H2.
What are the key properties of 3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol has a molecular weight of 306.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol is sourced from PubChem (CID 117170658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).