5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran

C12H13FO3S — CID 117174223

IUPAC5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran
SMILESCC(C)S(=O)(=O)Cc1coc2ccc(F)cc12
InChIInChI=1S/C12H13FO3S/c1-8(2)17(14,15)7-9-6-16-12-4-3-10(13)5-11(9)12/h3-6,8H,7H2,1-2H3
InChIKeyAKSTWYBWQFKDET-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.90
Rot. Bonds3

About 5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran

5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran (PubChem CID 117174223) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran.

Molecular Properties

Compound Name5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran
PubChem CID117174223
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Name5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran
SMILESCC(C)S(=O)(=O)Cc1coc2ccc(F)cc12
InChIInChI=1S/C12H13FO3S/c1-8(2)17(14,15)7-9-6-16-12-4-3-10(13)5-11(9)12/h3-6,8H,7H2,1-2H3
InChIKeyAKSTWYBWQFKDET-UHFFFAOYSA-N
XLogP2.90
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran 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

3-(chloromethyl)-5-fluoro-1-benzofuran
CID 18184314
5-fluoro-3-(methylsulfanylmethyl)-1-benzofuran
CID 117174338
5-fluoro-2-(propan-2-ylsulfonylmethyl)aniline
CID 64769392
3-(ethylsulfanylmethyl)-5-fluoro-1-benzofuran
CID 117174340
1-ethyl-5-fluoro-3-(propan-2-ylsulfonylmethyl)indole
CID 117175519
5-fluoro-3-propan-2-yl-1-benzofuran
CID 23568686
3-(2-aminobutyl)-6-fluorochromen-4-one
CID 170889079
N-tert-butyl-2-(5-fluoro-1-benzofuran-3-yl)acetamide
CID 110488706
1-[(5-fluoro-1-benzofuran-3-yl)methyl]-4-methylpiperazine
CID 117174212
2-(5-fluoro-1-benzofuran-3-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 110488687
5-fluoro-3-[(4-methoxyphenoxy)methyl]-1-benzofuran
CID 117174312
2-(5-fluoro-1-benzofuran-3-yl)-1-piperidin-1-ylethanone
CID 110488716

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran?
The IUPAC name of 5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran (CID 117174223) is 5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran.
What is the SMILES notation for 5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran?
The canonical SMILES for 5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran is CC(C)S(=O)(=O)Cc1coc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran?
The InChIKey is AKSTWYBWQFKDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3S/c1-8(2)17(14,15)7-9-6-16-12-4-3-10(13)5-11(9)12/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran?
5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran has a molecular weight of 256.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzofuran is sourced from PubChem (CID 117174223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).