1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid

C9H7F3N2O4S — CID 16654598

IUPAC1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid
SMILESO=C(O)C1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1
InChIInChI=1S/C9H7F3N2O4S/c10-9(11,12)4-1-2-6-5(3-4)13-7(8(15)16)14-19(6,17)18/h1-3,7,13-14H,(H,15,16)
InChIKeyDPVNNSBJAQRXLF-UHFFFAOYSA-N
MW296.23 g/mol
LogP0.82
Rot. Bonds1

About 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid

1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid (PubChem CID 16654598) has the molecular formula C9H7F3N2O4S and a molecular weight of 296.23 g/mol. Its IUPAC name is 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid
PubChem CID16654598
Molecular FormulaC9H7F3N2O4S
Molecular Weight296.23 g/mol
Exact Mass296.01
IUPAC Name1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid
SMILESO=C(O)C1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1
InChIInChI=1S/C9H7F3N2O4S/c10-9(11,12)4-1-2-6-5(3-4)13-7(8(15)16)14-19(6,17)18/h1-3,7,13-14H,(H,15,16)
InChIKeyDPVNNSBJAQRXLF-UHFFFAOYSA-N
XLogP0.82
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid (CID 16654598) is 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid is O=C(O)C1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1.
What is the InChIKey of 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
The InChIKey is DPVNNSBJAQRXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O4S/c10-9(11,12)4-1-2-6-5(3-4)13-7(8(15)16)14-19(6,17)18/h1-3,7,13-14H,(H,15,16).
What are the key properties of 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid has a molecular weight of 296.23 g/mol, XLogP of 0.82, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid is sourced from PubChem (CID 16654598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).