8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

C14H10F3NO3S — CID 155663984

IUPAC8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)NCc2cccc(-c3ccc(C(F)(F)F)cc3)c2O1
InChIInChI=1S/C14H10F3NO3S/c15-14(16,17)11-6-4-9(5-7-11)12-3-1-2-10-8-18-22(19,20)21-13(10)12/h1-7,18H,8H2
InChIKeyKLCYYONOGVMGHA-UHFFFAOYSA-N
MW329.30 g/mol
LogP3.10
Rot. Bonds1

About 8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 155663984) has the molecular formula C14H10F3NO3S and a molecular weight of 329.30 g/mol. Its IUPAC name is 8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID155663984
Molecular FormulaC14H10F3NO3S
Molecular Weight329.30 g/mol
Exact Mass329.03
IUPAC Name8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)NCc2cccc(-c3ccc(C(F)(F)F)cc3)c2O1
InChIInChI=1S/C14H10F3NO3S/c15-14(16,17)11-6-4-9(5-7-11)12-3-1-2-10-8-18-22(19,20)21-13(10)12/h1-7,18H,8H2
InChIKeyKLCYYONOGVMGHA-UHFFFAOYSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 155663984) is 8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is O=S1(=O)NCc2cccc(-c3ccc(C(F)(F)F)cc3)c2O1.
What is the InChIKey of 8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is KLCYYONOGVMGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3S/c15-14(16,17)11-6-4-9(5-7-11)12-3-1-2-10-8-18-22(19,20)21-13(10)12/h1-7,18H,8H2.
What are the key properties of 8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 329.30 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 155663984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).