(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide

C9H11F3NO8S3- — CID 140750759

IUPAC(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCC1C2CC3C(OS(=O)(=O)C13)C2OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F3NO8S3/c1-3-4-2-5-7(20-22(14,15)8(3)5)6(4)21-24(18,19)13-23(16,17)9(10,11)12/h3-8H,2H2,1H3/q-1
InChIKeyJXQLLWGIGWVJLT-UHFFFAOYSA-N
MW414.38 g/mol
LogP0.22
Rot. Bonds4

About (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide

(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 140750759) has the molecular formula C9H11F3NO8S3- and a molecular weight of 414.38 g/mol. Its IUPAC name is (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID140750759
Molecular FormulaC9H11F3NO8S3-
Molecular Weight414.38 g/mol
Exact Mass413.96
IUPAC Name(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCC1C2CC3C(OS(=O)(=O)C13)C2OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F3NO8S3/c1-3-4-2-5-7(20-22(14,15)8(3)5)6(4)21-24(18,19)13-23(16,17)9(10,11)12/h3-8H,2H2,1H3/q-1
InChIKeyJXQLLWGIGWVJLT-UHFFFAOYSA-N
XLogP0.22
TPSA134.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide with MolForge

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

Launch Full Analysis

Related Compounds

2-Methyl-9-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59215489
(9-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623331
(9-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59623332
1,1-Difluoro-2-[(9-methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonic acid
CID 89000414
(5,5-Dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 3,3,4,4-tetrafluoropentane-1-sulfonate
CID 89475071
5,5-Dioxo-6-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-ol
CID 90266510
5,5-Dioxo-9-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-ol
CID 90266514
(9-methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate
CID 122661175
(5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate
CID 122661198
9-(Trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 140655036
(5,5-Dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140750726
(9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate
CID 155621519

Frequently Asked Questions

What is the IUPAC name of (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide (CID 140750759) is (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide is CC1C2CC3C(OS(=O)(=O)C13)C2OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.
What is the InChIKey of (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is JXQLLWGIGWVJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3NO8S3/c1-3-4-2-5-7(20-22(14,15)8(3)5)6(4)21-24(18,19)13-23(16,17)9(10,11)12/h3-8H,2H2,1H3/q-1.
What are the key properties of (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide?
(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 414.38 g/mol, XLogP of 0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 140750759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).