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

C8H8F3IO3S — CID 147890055

IUPAC2-iodo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESO=S1(=O)OC2C(I)C3CC2C1(C(F)(F)F)C3
InChIInChI=1S/C8H8F3IO3S/c9-8(10,11)7-2-3-1-4(7)6(5(3)12)15-16(7,13)14/h3-6H,1-2H2
InChIKeyICCFTYTVLUGFDL-UHFFFAOYSA-N
MW368.11 g/mol
LogP1.86
Rot. Bonds

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

2-iodo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 147890055) has the molecular formula C8H8F3IO3S and a molecular weight of 368.11 g/mol. Its IUPAC name is 2-iodo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name2-iodo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID147890055
Molecular FormulaC8H8F3IO3S
Molecular Weight368.11 g/mol
Exact Mass367.92
IUPAC Name2-iodo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESO=S1(=O)OC2C(I)C3CC2C1(C(F)(F)F)C3
InChIInChI=1S/C8H8F3IO3S/c9-8(10,11)7-2-3-1-4(7)6(5(3)12)15-16(7,13)14/h3-6H,1-2H2
InChIKeyICCFTYTVLUGFDL-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.11
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
2-Methyl-6-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59215522
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
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
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
(1R)-2-methyl-6-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 162621066
2,6-Dimethyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59215482
7-Iodo-1,2-dimethyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 89513829
6-Methyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 117986169

Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 2-iodo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 147890055) is 2-iodo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 2-iodo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 2-iodo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is O=S1(=O)OC2C(I)C3CC2C1(C(F)(F)F)C3.
What is the InChIKey of 2-iodo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is ICCFTYTVLUGFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3IO3S/c9-8(10,11)7-2-3-1-4(7)6(5(3)12)15-16(7,13)14/h3-6H,1-2H2.
What are the key properties of 2-iodo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
2-iodo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 368.11 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 147890055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).