2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide

C13H9FO3S — CID 162451918

IUPAC2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide
SMILESO=S1(=O)c2ccccc2OC1(F)c1ccccc1
InChIInChI=1S/C13H9FO3S/c14-13(10-6-2-1-3-7-10)17-11-8-4-5-9-12(11)18(13,15)16/h1-9H
InChIKeyZMSRIEHFOBQAOK-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.63
Rot. Bonds1

About 2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide

2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide (PubChem CID 162451918) has the molecular formula C13H9FO3S and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide.

Molecular Properties

Compound Name2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide
PubChem CID162451918
Molecular FormulaC13H9FO3S
Molecular Weight264.28 g/mol
Exact Mass264.03
IUPAC Name2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide
SMILESO=S1(=O)c2ccccc2OC1(F)c1ccccc1
InChIInChI=1S/C13H9FO3S/c14-13(10-6-2-1-3-7-10)17-11-8-4-5-9-12(11)18(13,15)16/h1-9H
InChIKeyZMSRIEHFOBQAOK-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-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

3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide
CID 176765807
spiro[2H-4,1λ6,2-benzoxathiazine-3,1'-cyclopropane] 1,1-dioxide
CID 175366250
2,3-difluoro-2,3-diphenyloxirane
CID 87247066
ethane;methane;2-methylidene-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide
CID 160601575
(2R)-2-(dimethylamino)-2-phenyl-1-benzofuran-3-one
CID 139129040
spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide
CID 176765853
2-phenoxazin-10-ylthianthrene 5,5,10,10-tetraoxide
CID 144851825
2-(15N)nitroso-3,3-diphenyl-1,2-benzothiazole 1,1-dioxide
CID 169007962
4,4,5,5-tetraphenyl-1,3-dioxolan-2-one
CID 86177862
2,1lambda6,3lambda6-benzoxadithiole 1,1,3,3-tetraoxide
CID 613180
2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid
CID 88746436
trimethyl-(1-phenylcyclopropyl)silane
CID 5314804

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide?
The IUPAC name of 2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide (CID 162451918) is 2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide.
What is the SMILES notation for 2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide?
The canonical SMILES for 2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide is O=S1(=O)c2ccccc2OC1(F)c1ccccc1.
What is the InChIKey of 2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide?
The InChIKey is ZMSRIEHFOBQAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FO3S/c14-13(10-6-2-1-3-7-10)17-11-8-4-5-9-12(11)18(13,15)16/h1-9H.
What are the key properties of 2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide?
2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide has a molecular weight of 264.28 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide is sourced from PubChem (CID 162451918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).