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

C8H9F3NO8S3- — CID 140750726

IUPAC(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C8H9F3NO8S3/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/h3-7H,1-2H2/q-1
InChIKeyPTIXYZKFJXZYMM-UHFFFAOYSA-N
MW400.35 g/mol
LogP-0.02
Rot. Bonds4

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

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 140750726) has the molecular formula C8H9F3NO8S3- and a molecular weight of 400.35 g/mol. Its IUPAC name is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID140750726
Molecular FormulaC8H9F3NO8S3-
Molecular Weight400.35 g/mol
Exact Mass399.94
IUPAC Name(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C8H9F3NO8S3/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/h3-7H,1-2H2/q-1
InChIKeyPTIXYZKFJXZYMM-UHFFFAOYSA-N
XLogP-0.02
TPSA134.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
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)oxysulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide (CID 140750726) is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide is O=S(=O)([N-]S(=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)oxysulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is PTIXYZKFJXZYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3NO8S3/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/h3-7H,1-2H2/q-1.
What are the key properties of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide?
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 400.35 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 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)oxysulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 140750726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).