3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide

C14H9FO3S — CID 162412570

IUPAC3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide
SMILESO=S1(=O)C(F)=C(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C14H9FO3S/c15-14-13(10-6-2-1-3-7-10)18-11-8-4-5-9-12(11)19(14,16)17/h1-9H
InChIKeyIUFQMCBSIOUHNY-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.15
Rot. Bonds1

About 3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide

3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 162412570) has the molecular formula C14H9FO3S and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID162412570
Molecular FormulaC14H9FO3S
Molecular Weight276.29 g/mol
Exact Mass276.03
IUPAC Name3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide
SMILESO=S1(=O)C(F)=C(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C14H9FO3S/c15-14-13(10-6-2-1-3-7-10)18-11-8-4-5-9-12(11)19(14,16)17/h1-9H
InChIKeyIUFQMCBSIOUHNY-UHFFFAOYSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Phenoxathiin, 10,10-dioxide
CID 70369
1-Ethylphenoxathiin 10,10-dioxide
CID 126111
Bps-mpe4
CID 14178379
1-Methyl-4-[(4-phenoxyphenyl)sulfonyl]benzene
CID 759355
1-Ethenylphenoxathiine 10,10-dioxide
CID 10038124
1-Iodo-phenoxathiine 10,10-dioxide
CID 10594538
3-Methyl-phenoxathiine 10,10-dioxide
CID 15259943
2,8-Dimethylphenoxathiin
CID 186060
1,1-Dioxido-1-benzothien-3-yl 4-fluorophenyl ether
CID 2187358
1-Methyl-phenoxathiine 10,10-dioxide
CID 10490634
1-Bromomethyl-phenoxathiine 10,10-dioxide
CID 10520068
1,9-Dimethyl-phenoxathiine 10,10-dioxide
CID 10563288

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of 3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide (CID 162412570) is 3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for 3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for 3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide is O=S1(=O)C(F)=C(c2ccccc2)Oc2ccccc21.
What is the InChIKey of 3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is IUFQMCBSIOUHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FO3S/c15-14-13(10-6-2-1-3-7-10)18-11-8-4-5-9-12(11)19(14,16)17/h1-9H.
What are the key properties of 3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide?
3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 276.29 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-phenyl-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 162412570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).