6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide

C14H9FO3S — CID 118729377

IUPAC6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3ccc(F)cc3)ccc2O1
InChIInChI=1S/C14H9FO3S/c15-13-4-1-10(2-5-13)11-3-6-14-12(9-11)7-8-19(16,17)18-14/h1-9H
InChIKeyNCGKAGMVBQXLKO-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.19
Rot. Bonds1

About 6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide

6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 118729377) has the molecular formula C14H9FO3S and a molecular weight of 276.29 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID118729377
Molecular FormulaC14H9FO3S
Molecular Weight276.29 g/mol
Exact Mass276.03
IUPAC Name6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3ccc(F)cc3)ccc2O1
InChIInChI=1S/C14H9FO3S/c15-13-4-1-10(2-5-13)11-3-6-14-12(9-11)7-8-19(16,17)18-14/h1-9H
InChIKeyNCGKAGMVBQXLKO-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide (CID 118729377) is 6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide is O=S1(=O)C=Cc2cc(-c3ccc(F)cc3)ccc2O1.
What is the InChIKey of 6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is NCGKAGMVBQXLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FO3S/c15-13-4-1-10(2-5-13)11-3-6-14-12(9-11)7-8-19(16,17)18-14/h1-9H.
What are the key properties of 6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 276.29 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 118729377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).