1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one

C8H4F3NO3S — CID 70052054

IUPAC1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2c1cccc2C(F)(F)F
InChIInChI=1S/C8H4F3NO3S/c9-8(10,11)5-3-1-2-4-6(5)16(14,15)12-7(4)13/h1-3H,(H,12,13)
InChIKeyATQAWRXZUBCDTP-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.14
Rot. Bonds

About 1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one

1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one (PubChem CID 70052054) has the molecular formula C8H4F3NO3S and a molecular weight of 251.19 g/mol. Its IUPAC name is 1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one
PubChem CID70052054
Molecular FormulaC8H4F3NO3S
Molecular Weight251.19 g/mol
Exact Mass250.99
IUPAC Name1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2c1cccc2C(F)(F)F
InChIInChI=1S/C8H4F3NO3S/c9-8(10,11)5-3-1-2-4-6(5)16(14,15)12-7(4)13/h1-3H,(H,12,13)
InChIKeyATQAWRXZUBCDTP-UHFFFAOYSA-N
XLogP1.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one (CID 70052054) is 1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one is O=C1NS(=O)(=O)c2c1cccc2C(F)(F)F.
What is the InChIKey of 1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one?
The InChIKey is ATQAWRXZUBCDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO3S/c9-8(10,11)5-3-1-2-4-6(5)16(14,15)12-7(4)13/h1-3H,(H,12,13).
What are the key properties of 1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one?
1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one has a molecular weight of 251.19 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 70052054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).