(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate

C15H9F2NO5S — CID 10338134

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(F)cccc1F
InChIInChI=1S/C15H9F2NO5S/c16-10-5-3-6-11(17)13(10)15(20)23-8-18-14(19)9-4-1-2-7-12(9)24(18,21)22/h1-7H,8H2
InChIKeyNOTKLKJXCAFWQI-UHFFFAOYSA-N
MW353.30 g/mol
LogP1.92
Rot. Bonds3

About (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate (PubChem CID 10338134) has the molecular formula C15H9F2NO5S and a molecular weight of 353.30 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate
PubChem CID10338134
Molecular FormulaC15H9F2NO5S
Molecular Weight353.30 g/mol
Exact Mass353.02
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(F)cccc1F
InChIInChI=1S/C15H9F2NO5S/c16-10-5-3-6-11(17)13(10)15(20)23-8-18-14(19)9-4-1-2-7-12(9)24(18,21)22/h1-7H,8H2
InChIKeyNOTKLKJXCAFWQI-UHFFFAOYSA-N
XLogP1.92
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate (CID 10338134) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate is O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(F)cccc1F.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate?
The InChIKey is NOTKLKJXCAFWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO5S/c16-10-5-3-6-11(17)13(10)15(20)23-8-18-14(19)9-4-1-2-7-12(9)24(18,21)22/h1-7H,8H2.
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate has a molecular weight of 353.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate is sourced from PubChem (CID 10338134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).