3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide

C7H3ClFNO2S — CID 67043412

IUPAC3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(Cl)c2cccc(F)c21
InChIInChI=1S/C7H3ClFNO2S/c8-7-4-2-1-3-5(9)6(4)13(11,12)10-7/h1-3H
InChIKeyNGSNFRWBUXOCEM-UHFFFAOYSA-N
MW219.62 g/mol
LogP1.51
Rot. Bonds

About 3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide

3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide (PubChem CID 67043412) has the molecular formula C7H3ClFNO2S and a molecular weight of 219.62 g/mol. Its IUPAC name is 3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide
PubChem CID67043412
Molecular FormulaC7H3ClFNO2S
Molecular Weight219.62 g/mol
Exact Mass218.96
IUPAC Name3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(Cl)c2cccc(F)c21
InChIInChI=1S/C7H3ClFNO2S/c8-7-4-2-1-3-5(9)6(4)13(11,12)10-7/h1-3H
InChIKeyNGSNFRWBUXOCEM-UHFFFAOYSA-N
XLogP1.51
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.62
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide (CID 67043412) is 3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(Cl)c2cccc(F)c21.
What is the InChIKey of 3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide?
The InChIKey is NGSNFRWBUXOCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClFNO2S/c8-7-4-2-1-3-5(9)6(4)13(11,12)10-7/h1-3H.
What are the key properties of 3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide?
3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide has a molecular weight of 219.62 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-fluoro-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 67043412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).