4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

C13H10FNO3S — CID 171776374

IUPAC4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)NC(c2ccc(F)cc2)c2ccccc2O1
InChIInChI=1S/C13H10FNO3S/c14-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)18-19(16,17)15-13/h1-8,13,15H
InChIKeyPVTZPTFKAIBLNB-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.14
Rot. Bonds1

About 4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 171776374) has the molecular formula C13H10FNO3S and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID171776374
Molecular FormulaC13H10FNO3S
Molecular Weight279.29 g/mol
Exact Mass279.04
IUPAC Name4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)NC(c2ccc(F)cc2)c2ccccc2O1
InChIInChI=1S/C13H10FNO3S/c14-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)18-19(16,17)15-13/h1-8,13,15H
InChIKeyPVTZPTFKAIBLNB-UHFFFAOYSA-N
XLogP2.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 171776374) is 4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is O=S1(=O)NC(c2ccc(F)cc2)c2ccccc2O1.
What is the InChIKey of 4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is PVTZPTFKAIBLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3S/c14-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)18-19(16,17)15-13/h1-8,13,15H.
What are the key properties of 4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 279.29 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 171776374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).