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

C9H13FO3S — CID 88908362

IUPAC6-(fluoromethyl)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2CC3C1OS(=O)(=O)C3(CF)C2
InChIInChI=1S/C9H13FO3S/c1-5-6-2-7-8(5)13-14(11,12)9(7,3-6)4-10/h5-8H,2-4H2,1H3
InChIKeyWLJZWBXJXVVKIP-UHFFFAOYSA-N
MW220.26 g/mol
LogP1.10
Rot. Bonds1

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

6-(fluoromethyl)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 88908362) has the molecular formula C9H13FO3S and a molecular weight of 220.26 g/mol. Its IUPAC name is 6-(fluoromethyl)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name6-(fluoromethyl)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID88908362
Molecular FormulaC9H13FO3S
Molecular Weight220.26 g/mol
Exact Mass220.06
IUPAC Name6-(fluoromethyl)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2CC3C1OS(=O)(=O)C3(CF)C2
InChIInChI=1S/C9H13FO3S/c1-5-6-2-7-8(5)13-14(11,12)9(7,3-6)4-10/h5-8H,2-4H2,1H3
InChIKeyWLJZWBXJXVVKIP-UHFFFAOYSA-N
XLogP1.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 51.10
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 6-(fluoromethyl)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 6-(fluoromethyl)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 88908362) is 6-(fluoromethyl)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 6-(fluoromethyl)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 6-(fluoromethyl)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is CC1C2CC3C1OS(=O)(=O)C3(CF)C2.
What is the InChIKey of 6-(fluoromethyl)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is WLJZWBXJXVVKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO3S/c1-5-6-2-7-8(5)13-14(11,12)9(7,3-6)4-10/h5-8H,2-4H2,1H3.
What are the key properties of 6-(fluoromethyl)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
6-(fluoromethyl)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 220.26 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(fluoromethyl)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 88908362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).