3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide

C15H7F6NO3S — CID 164625291

IUPAC3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C15H7F6NO3S/c16-14(17,18)8-5-9(15(19,20)21)7-10(6-8)25-13-11-3-1-2-4-12(11)26(23,24)22-13/h1-7H
InChIKeyBMCDVLZEQAJWSK-UHFFFAOYSA-N
MW395.28 g/mol
LogP4.25
Rot. Bonds1

About 3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide

3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide (PubChem CID 164625291) has the molecular formula C15H7F6NO3S and a molecular weight of 395.28 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide
PubChem CID164625291
Molecular FormulaC15H7F6NO3S
Molecular Weight395.28 g/mol
Exact Mass395.01
IUPAC Name3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C15H7F6NO3S/c16-14(17,18)8-5-9(15(19,20)21)7-10(6-8)25-13-11-3-1-2-4-12(11)26(23,24)22-13/h1-7H
InChIKeyBMCDVLZEQAJWSK-UHFFFAOYSA-N
XLogP4.25
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Phenoxy-1,2-benzothiazole 1,1-dioxide
CID 686407
3-(4-Ethylphenoxy)-1,2-benzothiazole 1,1-dioxide
CID 689653
3-p-Tolyloxy-benzo[d]isothiazole 1,1-dioxide
CID 747902
3-(2,5-Dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide
CID 706526
3-(2-Methylphenoxy)-1,2-benzothiazole 1,1-dioxide
CID 790224
1,2-Benzisothiazole, 3-(4-methoxyphenoxy)-, 1,1-dioxide
CID 14765027
3-(Biphenyl-2-yloxy)-1,2-benzothiazole 1,1-dioxide
CID 892507
3-(Biphenyl-4-yloxy)-1,2-benzothiazole 1,1-dioxide
CID 2883824
3-[(1,1-Dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile
CID 14765026
3-[3-(Trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide
CID 14765032
3-(2-Fluorophenoxy)-1,2-benzothiazole 1,1-dioxide
CID 44623894
3-[4-(Trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide
CID 44623896

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide (CID 164625291) is 3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is BMCDVLZEQAJWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F6NO3S/c16-14(17,18)8-5-9(15(19,20)21)7-10(6-8)25-13-11-3-1-2-4-12(11)26(23,24)22-13/h1-7H.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide?
3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 395.28 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 164625291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).