3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide

C7H5F2NO2S — CID 169007981

IUPAC3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)NC(F)(F)c2ccccc21
InChIInChI=1S/C7H5F2NO2S/c8-7(9)5-3-1-2-4-6(5)13(11,12)10-7/h1-4,10H
InChIKeyDOVMXLGRVQMIBQ-UHFFFAOYSA-N
MW205.19 g/mol
LogP1.03
Rot. Bonds

About 3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide

3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide (PubChem CID 169007981) has the molecular formula C7H5F2NO2S and a molecular weight of 205.19 g/mol. Its IUPAC name is 3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide
PubChem CID169007981
Molecular FormulaC7H5F2NO2S
Molecular Weight205.19 g/mol
Exact Mass205.00
IUPAC Name3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)NC(F)(F)c2ccccc21
InChIInChI=1S/C7H5F2NO2S/c8-7(9)5-3-1-2-4-6(5)13(11,12)10-7/h1-4,10H
InChIKeyDOVMXLGRVQMIBQ-UHFFFAOYSA-N
XLogP1.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide (CID 169007981) is 3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide is O=S1(=O)NC(F)(F)c2ccccc21.
What is the InChIKey of 3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is DOVMXLGRVQMIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO2S/c8-7(9)5-3-1-2-4-6(5)13(11,12)10-7/h1-4,10H.
What are the key properties of 3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide?
3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 205.19 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 169007981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).