2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C17H16F3N3O8S2 — CID 67874555

IUPAC2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCC(=O)Oc1ccccc1C(=O)O.NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIInChI=1S/C9H8O4.C8H8F3N3O4S2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h2-5H,1H3,(H,11,12);1-2,13-14H,3H2,(H2,12,15,16)
InChIKeyBLCXUKWPTKFMAE-UHFFFAOYSA-N
MW511.46 g/mol
LogP1.32
Rot. Bonds3

About 2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 67874555) has the molecular formula C17H16F3N3O8S2 and a molecular weight of 511.46 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID67874555
Molecular FormulaC17H16F3N3O8S2
Molecular Weight511.46 g/mol
Exact Mass511.03
IUPAC Name2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCC(=O)Oc1ccccc1C(=O)O.NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIInChI=1S/C9H8O4.C8H8F3N3O4S2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h2-5H,1H3,(H,11,12);1-2,13-14H,3H2,(H2,12,15,16)
InChIKeyBLCXUKWPTKFMAE-UHFFFAOYSA-N
XLogP1.32
TPSA181.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 67874555) is 2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is CC(=O)Oc1ccccc1C(=O)O.NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O.
What is the InChIKey of 2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is BLCXUKWPTKFMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C8H8F3N3O4S2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h2-5H,1H3,(H,11,12);1-2,13-14H,3H2,(H2,12,15,16).
What are the key properties of 2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 511.46 g/mol, XLogP of 1.32, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 67874555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).