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

C16H13FO3S — CID 117176178

IUPAC5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
SMILESCc1ccc(OCC2=Cc3cc(F)ccc3S2(=O)=O)cc1
InChIInChI=1S/C16H13FO3S/c1-11-2-5-14(6-3-11)20-10-15-9-12-8-13(17)4-7-16(12)21(15,18)19/h2-9H,10H2,1H3
InChIKeyNTIRTMALLDXXSN-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.34
Rot. Bonds3

About 5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide

5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide (PubChem CID 117176178) has the molecular formula C16H13FO3S and a molecular weight of 304.34 g/mol. Its IUPAC name is 5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
PubChem CID117176178
Molecular FormulaC16H13FO3S
Molecular Weight304.34 g/mol
Exact Mass304.06
IUPAC Name5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
SMILESCc1ccc(OCC2=Cc3cc(F)ccc3S2(=O)=O)cc1
InChIInChI=1S/C16H13FO3S/c1-11-2-5-14(6-3-11)20-10-15-9-12-8-13(17)4-7-16(12)21(15,18)19/h2-9H,10H2,1H3
InChIKeyNTIRTMALLDXXSN-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

Analyze 5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117179595
7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117183055
6-fluoro-2-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117179574
2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide
CID 117186407
6-fluoro-2-(methoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117179625
2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117172610
7-fluoro-2-[(3-fluorophenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117183047
5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702
2-[(4-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-7-ol
CID 117183061
(6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine
CID 117122521
3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117121401
5-[(4-fluorophenoxy)methyl]-1,1-dioxo-1,2-thiazol-3-amine
CID 117216982

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide (CID 117176178) is 5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide is Cc1ccc(OCC2=Cc3cc(F)ccc3S2(=O)=O)cc1.
What is the InChIKey of 5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
The InChIKey is NTIRTMALLDXXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3S/c1-11-2-5-14(6-3-11)20-10-15-9-12-8-13(17)4-7-16(12)21(15,18)19/h2-9H,10H2,1H3.
What are the key properties of 5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
5-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 5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117176178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).