3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide

C20H13FO3S — CID 162410469

IUPAC3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide
SMILESO=S1(=O)C(F)=C(c2ccc(-c3ccccc3)cc2)Oc2ccccc21
InChIInChI=1S/C20H13FO3S/c21-20-19(24-17-8-4-5-9-18(17)25(20,22)23)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H
InChIKeyFWUHGGIWQROKDR-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.82
Rot. Bonds2

About 3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide

3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 162410469) has the molecular formula C20H13FO3S and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID162410469
Molecular FormulaC20H13FO3S
Molecular Weight352.39 g/mol
Exact Mass352.06
IUPAC Name3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide
SMILESO=S1(=O)C(F)=C(c2ccc(-c3ccccc3)cc2)Oc2ccccc21
InChIInChI=1S/C20H13FO3S/c21-20-19(24-17-8-4-5-9-18(17)25(20,22)23)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H
InChIKeyFWUHGGIWQROKDR-UHFFFAOYSA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Ethylphenoxathiin 10,10-dioxide
CID 126111
1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
1-Ethenylphenoxathiine 10,10-dioxide
CID 10038124
US9771320, Example 13
CID 118220919
3-Ethyl-phenoxathiine 10,10-dioxide
CID 10587420
4-Ethyl-phenoxathiine 10,10-dioxide
CID 10730054
US9771320, Example 137
CID 118220762
US9771320, Example 136
CID 118220770
US9771320, Example 132
CID 118220779
US9771320, Example 138
CID 118220782
US9771320, Example 133
CID 118220788
4''-Methanesulfonyl-2-phenoxy-biphenyl
CID 15871999

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of 3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide (CID 162410469) is 3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for 3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for 3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide is O=S1(=O)C(F)=C(c2ccc(-c3ccccc3)cc2)Oc2ccccc21.
What is the InChIKey of 3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is FWUHGGIWQROKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FO3S/c21-20-19(24-17-8-4-5-9-18(17)25(20,22)23)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H.
What are the key properties of 3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide?
3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 352.39 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4-phenylphenyl)-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 162410469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).