3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide

C14H8F3NO3S — CID 44623896

IUPAC3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(Oc2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)9-5-7-10(8-6-9)21-13-11-3-1-2-4-12(11)22(19,20)18-13/h1-8H
InChIKeyRORXGWYFWQIYHG-UHFFFAOYSA-N
MW327.28 g/mol
LogP3.23
Rot. Bonds1

About 3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide

3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide (PubChem CID 44623896) has the molecular formula C14H8F3NO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide
PubChem CID44623896
Molecular FormulaC14H8F3NO3S
Molecular Weight327.28 g/mol
Exact Mass327.02
IUPAC Name3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(Oc2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)9-5-7-10(8-6-9)21-13-11-3-1-2-4-12(11)22(19,20)18-13/h1-8H
InChIKeyRORXGWYFWQIYHG-UHFFFAOYSA-N
XLogP3.23
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide (CID 44623896) is 3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(Oc2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is RORXGWYFWQIYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3S/c15-14(16,17)9-5-7-10(8-6-9)21-13-11-3-1-2-4-12(11)22(19,20)18-13/h1-8H.
What are the key properties of 3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide?
3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 327.28 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 44623896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).