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

C9H12F3NO8S3 — CID 122661175

IUPAC(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate
SMILESCC1C2CC3C(OS(=O)(=O)C13)C2OS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO8S3/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/h3-8,13H,2H2,1H3
InChIKeyWVKRCYCOPXQJRS-UHFFFAOYSA-N
MW415.39 g/mol
LogP-0.56
Rot. Bonds4

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

(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate (PubChem CID 122661175) has the molecular formula C9H12F3NO8S3 and a molecular weight of 415.39 g/mol. Its IUPAC name is (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate.

Molecular Properties

Compound Name(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate
PubChem CID122661175
Molecular FormulaC9H12F3NO8S3
Molecular Weight415.39 g/mol
Exact Mass414.97
IUPAC Name(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate
SMILESCC1C2CC3C(OS(=O)(=O)C13)C2OS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO8S3/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/h3-8,13H,2H2,1H3
InChIKeyWVKRCYCOPXQJRS-UHFFFAOYSA-N
XLogP-0.56
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
5,5-Dioxo-9-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-ol
CID 90266514
(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
(9-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140750759
3-(5,5-Dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate
CID 172525645

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) N-(trifluoromethylsulfonyl)sulfamate?
The IUPAC name of (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate (CID 122661175) is (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate.
What is the SMILES notation for (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate?
The canonical SMILES for (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate is CC1C2CC3C(OS(=O)(=O)C13)C2OS(=O)(=O)NS(=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) N-(trifluoromethylsulfonyl)sulfamate?
The InChIKey is WVKRCYCOPXQJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO8S3/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/h3-8,13H,2H2,1H3.
What are the key properties of (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate?
(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate has a molecular weight of 415.39 g/mol, XLogP of -0.56, 4 rotatable bonds, 1 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) N-(trifluoromethylsulfonyl)sulfamate is sourced from PubChem (CID 122661175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).