2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

C9H11F3O3S — CID 59215489

IUPAC2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2CC3C1OS(=O)(=O)C3C2C(F)(F)F
InChIInChI=1S/C9H11F3O3S/c1-3-4-2-5-7(3)15-16(13,14)8(5)6(4)9(10,11)12/h3-8H,2H2,1H3
InChIKeyCMJSYDDTTWLUIP-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.55
Rot. Bonds

About 2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 59215489) has the molecular formula C9H11F3O3S and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID59215489
Molecular FormulaC9H11F3O3S
Molecular Weight256.25 g/mol
Exact Mass256.04
IUPAC Name2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2CC3C1OS(=O)(=O)C3C2C(F)(F)F
InChIInChI=1S/C9H11F3O3S/c1-3-4-2-5-7(3)15-16(13,14)8(5)6(4)9(10,11)12/h3-8H,2H2,1H3
InChIKeyCMJSYDDTTWLUIP-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 59215489) is 2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is CC1C2CC3C1OS(=O)(=O)C3C2C(F)(F)F.
What is the InChIKey of 2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is CMJSYDDTTWLUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3S/c1-3-4-2-5-7(3)15-16(13,14)8(5)6(4)9(10,11)12/h3-8H,2H2,1H3.
What are the key properties of 2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 256.25 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 59215489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).