4-(difluoromethoxy)-1,2-benzothiazol-3-one

C8H5F2NO2S — CID 57425210

IUPAC4-(difluoromethoxy)-1,2-benzothiazol-3-one
SMILESO=c1[nH]sc2cccc(OC(F)F)c12
InChIInChI=1S/C8H5F2NO2S/c9-8(10)13-4-2-1-3-5-6(4)7(12)11-14-5/h1-3,8H,(H,11,12)
InChIKeyGONFFFAZYJXECX-UHFFFAOYSA-N
MW217.20 g/mol
LogP2.19
Rot. Bonds2

About 4-(difluoromethoxy)-1,2-benzothiazol-3-one

4-(difluoromethoxy)-1,2-benzothiazol-3-one (PubChem CID 57425210) has the molecular formula C8H5F2NO2S and a molecular weight of 217.20 g/mol. Its IUPAC name is 4-(difluoromethoxy)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-(difluoromethoxy)-1,2-benzothiazol-3-one
PubChem CID57425210
Molecular FormulaC8H5F2NO2S
Molecular Weight217.20 g/mol
Exact Mass217.00
IUPAC Name4-(difluoromethoxy)-1,2-benzothiazol-3-one
SMILESO=c1[nH]sc2cccc(OC(F)F)c12
InChIInChI=1S/C8H5F2NO2S/c9-8(10)13-4-2-1-3-5-6(4)7(12)11-14-5/h1-3,8H,(H,11,12)
InChIKeyGONFFFAZYJXECX-UHFFFAOYSA-N
XLogP2.19
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-1,2-benzothiazol-3-one?
The IUPAC name of 4-(difluoromethoxy)-1,2-benzothiazol-3-one (CID 57425210) is 4-(difluoromethoxy)-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-(difluoromethoxy)-1,2-benzothiazol-3-one?
The canonical SMILES for 4-(difluoromethoxy)-1,2-benzothiazol-3-one is O=c1[nH]sc2cccc(OC(F)F)c12.
What is the InChIKey of 4-(difluoromethoxy)-1,2-benzothiazol-3-one?
The InChIKey is GONFFFAZYJXECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO2S/c9-8(10)13-4-2-1-3-5-6(4)7(12)11-14-5/h1-3,8H,(H,11,12).
What are the key properties of 4-(difluoromethoxy)-1,2-benzothiazol-3-one?
4-(difluoromethoxy)-1,2-benzothiazol-3-one has a molecular weight of 217.20 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-1,2-benzothiazol-3-one is sourced from PubChem (CID 57425210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).