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

C8H10F3NO8S3 — CID 122661198

IUPAC(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C8H10F3NO8S3/c9-8(10,11)22(15,16)12-23(17,18)20-6-3-1-4-5(2-3)21(13,14)19-7(4)6/h3-7,12H,1-2H2
InChIKeyFJZNDGCCUYVUQD-UHFFFAOYSA-N
MW401.36 g/mol
LogP-0.81
Rot. Bonds4

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

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate (PubChem CID 122661198) has the molecular formula C8H10F3NO8S3 and a molecular weight of 401.36 g/mol. Its IUPAC name is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate.

Molecular Properties

Compound Name(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate
PubChem CID122661198
Molecular FormulaC8H10F3NO8S3
Molecular Weight401.36 g/mol
Exact Mass400.95
IUPAC Name(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C8H10F3NO8S3/c9-8(10,11)22(15,16)12-23(17,18)20-6-3-1-4-5(2-3)21(13,14)19-7(4)6/h3-7,12H,1-2H2
InChIKeyFJZNDGCCUYVUQD-UHFFFAOYSA-N
XLogP-0.81
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 5-0.81
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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Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate?
The IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate (CID 122661198) is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate.
What is the SMILES notation for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate?
The canonical SMILES for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate is O=S(=O)(NS(=O)(=O)C(F)(F)F)OC1C2CC3C1OS(=O)(=O)C3C2.
What is the InChIKey of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate?
The InChIKey is FJZNDGCCUYVUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO8S3/c9-8(10,11)22(15,16)12-23(17,18)20-6-3-1-4-5(2-3)21(13,14)19-7(4)6/h3-7,12H,1-2H2.
What are the key properties of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate?
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate has a molecular weight of 401.36 g/mol, XLogP of -0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate is sourced from PubChem (CID 122661198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).