7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide

C16H13FO3S — CID 117181295

IUPAC7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
SMILESCc1ccccc1OCC1=CS(=O)(=O)c2c(F)cccc21
InChIInChI=1S/C16H13FO3S/c1-11-5-2-3-8-15(11)20-9-12-10-21(18,19)16-13(12)6-4-7-14(16)17/h2-8,10H,9H2,1H3
InChIKeyPGJLXRGRIYDQMS-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.34
Rot. Bonds3

About 7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide

7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide (PubChem CID 117181295) has the molecular formula C16H13FO3S and a molecular weight of 304.34 g/mol. Its IUPAC name is 7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
PubChem CID117181295
Molecular FormulaC16H13FO3S
Molecular Weight304.34 g/mol
Exact Mass304.06
IUPAC Name7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
SMILESCc1ccccc1OCC1=CS(=O)(=O)c2c(F)cccc21
InChIInChI=1S/C16H13FO3S/c1-11-5-2-3-8-15(11)20-9-12-10-21(18,19)16-13(12)6-4-7-14(16)17/h2-8,10H,9H2,1H3
InChIKeyPGJLXRGRIYDQMS-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-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117186125
4-fluoro-3-[(2-fluorophenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170643
3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117197535
3-fluoro-N-methyl-2-[(2-methylphenoxy)methyl]aniline
CID 144784976
3-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine
CID 117197802
1-fluoro-2-[(2-methylphenyl)methoxy]benzene
CID 60627765
4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene
CID 117170884
7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzofuran
CID 117181030
1-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117197504
1,2-difluoro-3-[(2-fluoro-3-methylphenoxy)methyl]benzene
CID 107661926
2-(2-fluorophenyl)-1,3-dimethylbenzene
CID 22075461
6-fluoro-2-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117179574

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
The IUPAC name of 7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide (CID 117181295) is 7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide is Cc1ccccc1OCC1=CS(=O)(=O)c2c(F)cccc21.
What is the InChIKey of 7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
The InChIKey is PGJLXRGRIYDQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3S/c1-11-5-2-3-8-15(11)20-9-12-10-21(18,19)16-13(12)6-4-7-14(16)17/h2-8,10H,9H2,1H3.
What are the key properties of 7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
7-fluoro-3-[(2-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-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117181295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).