8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

C13H10FNO3S — CID 155663985

IUPAC8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)NCc2cccc(-c3ccc(F)cc3)c2O1
InChIInChI=1S/C13H10FNO3S/c14-11-6-4-9(5-7-11)12-3-1-2-10-8-15-19(16,17)18-13(10)12/h1-7,15H,8H2
InChIKeySQZPBKLEJUNUJU-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.22
Rot. Bonds1

About 8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 155663985) has the molecular formula C13H10FNO3S and a molecular weight of 279.29 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID155663985
Molecular FormulaC13H10FNO3S
Molecular Weight279.29 g/mol
Exact Mass279.04
IUPAC Name8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)NCc2cccc(-c3ccc(F)cc3)c2O1
InChIInChI=1S/C13H10FNO3S/c14-11-6-4-9(5-7-11)12-3-1-2-10-8-15-19(16,17)18-13(10)12/h1-7,15H,8H2
InChIKeySQZPBKLEJUNUJU-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 155663985) is 8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is O=S1(=O)NCc2cccc(-c3ccc(F)cc3)c2O1.
What is the InChIKey of 8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is SQZPBKLEJUNUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3S/c14-11-6-4-9(5-7-11)12-3-1-2-10-8-15-19(16,17)18-13(10)12/h1-7,15H,8H2.
What are the key properties of 8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 279.29 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 155663985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).