5-(fluoromethyl)oxathiane 2,2-dioxide

C5H9FO3S — CID 159333894

IUPAC5-(fluoromethyl)oxathiane 2,2-dioxide
SMILESO=S1(=O)CCC(CF)CO1
InChIInChI=1S/C5H9FO3S/c6-3-5-1-2-10(7,8)9-4-5/h5H,1-4H2
InChIKeyMDGWQZCLJNIITQ-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.32
Rot. Bonds1

About 5-(fluoromethyl)oxathiane 2,2-dioxide

5-(fluoromethyl)oxathiane 2,2-dioxide (PubChem CID 159333894) has the molecular formula C5H9FO3S and a molecular weight of 168.19 g/mol. Its IUPAC name is 5-(fluoromethyl)oxathiane 2,2-dioxide.

Molecular Properties

Compound Name5-(fluoromethyl)oxathiane 2,2-dioxide
PubChem CID159333894
Molecular FormulaC5H9FO3S
Molecular Weight168.19 g/mol
Exact Mass168.03
IUPAC Name5-(fluoromethyl)oxathiane 2,2-dioxide
SMILESO=S1(=O)CCC(CF)CO1
InChIInChI=1S/C5H9FO3S/c6-3-5-1-2-10(7,8)9-4-5/h5H,1-4H2
InChIKeyMDGWQZCLJNIITQ-UHFFFAOYSA-N
XLogP0.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.32
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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Related Compounds

6-fluorooxathiepane 2,2-dioxide
CID 89251329
5-methyloxathiepane 2,2-dioxide
CID 89251453
(4R)-2,2-dioxooxathiolan-4-amine
CID 131187842
5-chlorooxathiolane 2,2-dioxide
CID 118871827
5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide
CID 89251546
sodium (1,1-dioxothian-4-yl)methanesulfinate
CID 165449700
1-oxa-2λ6-thiacycloundecane 2,2-dioxide
CID 140634565
1-oxa-2λ6-thiacyclooctadecane 2,2-dioxide
CID 154094068
1-(fluoromethyl)-4-methylcyclohexane
CID 20579841
ethane;fluoromethylcyclohexane
CID 143258726
4-ethoxyoxathiolane 2,2-dioxide
CID 166918828
4-(2-chloroethyl)thiane 1,1-dioxide
CID 165442891

Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)oxathiane 2,2-dioxide?
The IUPAC name of 5-(fluoromethyl)oxathiane 2,2-dioxide (CID 159333894) is 5-(fluoromethyl)oxathiane 2,2-dioxide.
What is the SMILES notation for 5-(fluoromethyl)oxathiane 2,2-dioxide?
The canonical SMILES for 5-(fluoromethyl)oxathiane 2,2-dioxide is O=S1(=O)CCC(CF)CO1.
What is the InChIKey of 5-(fluoromethyl)oxathiane 2,2-dioxide?
The InChIKey is MDGWQZCLJNIITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO3S/c6-3-5-1-2-10(7,8)9-4-5/h5H,1-4H2.
What are the key properties of 5-(fluoromethyl)oxathiane 2,2-dioxide?
5-(fluoromethyl)oxathiane 2,2-dioxide has a molecular weight of 168.19 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)oxathiane 2,2-dioxide is sourced from PubChem (CID 159333894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).