7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide

C16H13FO3S — CID 117183055

IUPAC7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
SMILESCc1ccc(OCC2=Cc3cccc(F)c3S2(=O)=O)cc1
InChIInChI=1S/C16H13FO3S/c1-11-5-7-13(8-6-11)20-10-14-9-12-3-2-4-15(17)16(12)21(14,18)19/h2-9H,10H2,1H3
InChIKeyKMRICIDPEVNFMF-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.34
Rot. Bonds3

About 7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide

7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide (PubChem CID 117183055) has the molecular formula C16H13FO3S and a molecular weight of 304.34 g/mol. Its IUPAC name is 7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
PubChem CID117183055
Molecular FormulaC16H13FO3S
Molecular Weight304.34 g/mol
Exact Mass304.06
IUPAC Name7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
SMILESCc1ccc(OCC2=Cc3cccc(F)c3S2(=O)=O)cc1
InChIInChI=1S/C16H13FO3S/c1-11-5-7-13(8-6-11)20-10-14-9-12-3-2-4-15(17)16(12)21(14,18)19/h2-9H,10H2,1H3
InChIKeyKMRICIDPEVNFMF-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-2-[(3-fluorophenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117183047
2-[(4-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-7-ol
CID 117183061
2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide
CID 117186407
5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117176178
2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde
CID 117196736
2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117179595
3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117196795
3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117196797
1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol
CID 117183065
1-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)ethanone
CID 117196743
8-fluoro-2-[(4-methylphenoxy)methyl]quinoline
CID 142083904
7-fluoro-2-[(4-methylphenoxy)methyl]-1H-indole
CID 117183696

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
The IUPAC name of 7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide (CID 117183055) is 7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide is Cc1ccc(OCC2=Cc3cccc(F)c3S2(=O)=O)cc1.
What is the InChIKey of 7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
The InChIKey is KMRICIDPEVNFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3S/c1-11-5-7-13(8-6-11)20-10-14-9-12-3-2-4-15(17)16(12)21(14,18)19/h2-9H,10H2,1H3.
What are the key properties of 7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide has a molecular weight of 304.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117183055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).