(1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

C9H11F3O3S — CID 162621066

IUPAC(1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2OS(=O)(=O)C3(C(F)(F)F)C[C@H]1CC23
InChIInChI=1S/C9H11F3O3S/c1-4-5-2-6-7(4)15-16(13,14)8(6,3-5)9(10,11)12/h4-7H,2-3H2,1H3/t4?,5-,6?,7?,8?/m1/s1
InChIKeyVZJMFZBDRJNHSS-UYVALTIASA-N
MW256.24 g/mol
LogP1.69
Rot. Bonds

About (1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

(1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 162621066) has the molecular formula C9H11F3O3S and a molecular weight of 256.24 g/mol. Its IUPAC name is (1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name(1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID162621066
Molecular FormulaC9H11F3O3S
Molecular Weight256.24 g/mol
Exact Mass256.04
IUPAC Name(1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2OS(=O)(=O)C3(C(F)(F)F)C[C@H]1CC23
InChIInChI=1S/C9H11F3O3S/c1-4-5-2-6-7(4)15-16(13,14)8(6,3-5)9(10,11)12/h4-7H,2-3H2,1H3/t4?,5-,6?,7?,8?/m1/s1
InChIKeyVZJMFZBDRJNHSS-UYVALTIASA-N
XLogP1.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide with MolForge

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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
2-Methyl-6-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59215522
1,2,2,3,7,8-Hexamethyl-6-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59611874
6-(Fluoromethyl)-2-methyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 88908362
9-(Fluoromethyl)-2-methyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 89041260
2,2,3,7,8-Pentamethyl-1-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 89136691
6-(Trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 117986167
1,2,2,7,8-Pentamethyl-6-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 134192903
9-(Trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 140655036
2-Iodo-6-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 147890055
2-[(1,1-Difluoro-2,2-dimethylpropoxy)methyl]-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 169827679
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 (1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of (1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 162621066) is (1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for (1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for (1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is CC1C2OS(=O)(=O)C3(C(F)(F)F)C[C@H]1CC23.
What is the InChIKey of (1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is VZJMFZBDRJNHSS-UYVALTIASA-N. The full InChI is InChI=1S/C9H11F3O3S/c1-4-5-2-6-7(4)15-16(13,14)8(6,3-5)9(10,11)12/h4-7H,2-3H2,1H3/t4?,5-,6?,7?,8?/m1/s1.
What are the key properties of (1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
(1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 256.24 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 162621066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).