3-fluorooxathiepane 2,2-dioxide

C5H9FO3S — CID 89251516

IUPAC3-fluorooxathiepane 2,2-dioxide
SMILESO=S1(=O)OCCCCC1F
InChIInChI=1S/C5H9FO3S/c6-5-3-1-2-4-9-10(5,7)8/h5H,1-4H2
InChIKeyGGEAIHBBIOLTLR-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.81
Rot. Bonds

About 3-fluorooxathiepane 2,2-dioxide

3-fluorooxathiepane 2,2-dioxide (PubChem CID 89251516) has the molecular formula C5H9FO3S and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-fluorooxathiepane 2,2-dioxide.

Molecular Properties

Compound Name3-fluorooxathiepane 2,2-dioxide
PubChem CID89251516
Molecular FormulaC5H9FO3S
Molecular Weight168.19 g/mol
Exact Mass168.03
IUPAC Name3-fluorooxathiepane 2,2-dioxide
SMILESO=S1(=O)OCCCCC1F
InChIInChI=1S/C5H9FO3S/c6-5-3-1-2-4-9-10(5,7)8/h5H,1-4H2
InChIKeyGGEAIHBBIOLTLR-UHFFFAOYSA-N
XLogP0.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.81
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

3-bromooxathiolane 2,2-dioxide
CID 71376473
6-fluorooxathiepane 2,2-dioxide
CID 89251329
3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide
CID 175532394
1-oxa-2λ6-thiacyclooctadecane 2,2-dioxide
CID 154094068
1-oxa-2λ6-thiacycloundecane 2,2-dioxide
CID 140634565
3-fluorooxepane
CID 118248166
3-ethenyloxathiolane 2,2-dioxide
CID 59021308
(2,2-dioxooxathiolan-3-yl)methanol
CID 154005976
4-deuteriooxathiane 2,2-dioxide
CID 175841659
CID 87704392
CID 87704392
8λ6-thiabicyclo[3.2.1]octane 8,8-dioxide
CID 177255740
3,6-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide
CID 86065882

Frequently Asked Questions

What is the IUPAC name of 3-fluorooxathiepane 2,2-dioxide?
The IUPAC name of 3-fluorooxathiepane 2,2-dioxide (CID 89251516) is 3-fluorooxathiepane 2,2-dioxide.
What is the SMILES notation for 3-fluorooxathiepane 2,2-dioxide?
The canonical SMILES for 3-fluorooxathiepane 2,2-dioxide is O=S1(=O)OCCCCC1F.
What is the InChIKey of 3-fluorooxathiepane 2,2-dioxide?
The InChIKey is GGEAIHBBIOLTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO3S/c6-5-3-1-2-4-9-10(5,7)8/h5H,1-4H2.
What are the key properties of 3-fluorooxathiepane 2,2-dioxide?
3-fluorooxathiepane 2,2-dioxide has a molecular weight of 168.19 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorooxathiepane 2,2-dioxide is sourced from PubChem (CID 89251516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).