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

C15H11FO4S — CID 117172610

IUPAC2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
SMILESO=S1(=O)C(COc2ccc(F)cc2)=Cc2c(O)cccc21
InChIInChI=1S/C15H11FO4S/c16-10-4-6-11(7-5-10)20-9-12-8-13-14(17)2-1-3-15(13)21(12,18)19/h1-8,17H,9H2
InChIKeyCNOJNVPKYFFKOR-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.74
Rot. Bonds3

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

2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol (PubChem CID 117172610) has the molecular formula C15H11FO4S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
PubChem CID117172610
Molecular FormulaC15H11FO4S
Molecular Weight306.31 g/mol
Exact Mass306.04
IUPAC Name2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
SMILESO=S1(=O)C(COc2ccc(F)cc2)=Cc2c(O)cccc21
InChIInChI=1S/C15H11FO4S/c16-10-4-6-11(7-5-10)20-9-12-8-13-14(17)2-1-3-15(13)21(12,18)19/h1-8,17H,9H2
InChIKeyCNOJNVPKYFFKOR-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

2-[(4-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-7-ol
CID 117183061
5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117176178
5-[(4-fluorophenoxy)methyl]-1,1-dioxo-1,2-thiazol-3-amine
CID 117216982
2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117179595
2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol
CID 117179578
7-fluoro-2-[(3-fluorophenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117183047
3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-ol
CID 117181555
3-[(4-fluorophenoxy)methyl]-1-benzothiophen-4-ol
CID 117170932
5-amino-2-[(4-fluorophenoxy)methyl]phenol
CID 117219728
6-fluoro-2-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117179574
3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170658
1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine
CID 117179568

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol (CID 117172610) is 2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol is O=S1(=O)C(COc2ccc(F)cc2)=Cc2c(O)cccc21.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
The InChIKey is CNOJNVPKYFFKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO4S/c16-10-4-6-11(7-5-10)20-9-12-8-13-14(17)2-1-3-15(13)21(12,18)19/h1-8,17H,9H2.
What are the key properties of 2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol?
2-[(4-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 2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol is sourced from PubChem (CID 117172610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).