6-fluorooxathiepane 2,2-dioxide

C5H9FO3S — CID 89251329

IUPAC6-fluorooxathiepane 2,2-dioxide
SMILESO=S1(=O)CCCC(F)CO1
InChIInChI=1S/C5H9FO3S/c6-5-2-1-3-10(7,8)9-4-5/h5H,1-4H2
InChIKeyPQNDNFACXMIXHM-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.46
Rot. Bonds

About 6-fluorooxathiepane 2,2-dioxide

6-fluorooxathiepane 2,2-dioxide (PubChem CID 89251329) has the molecular formula C5H9FO3S and a molecular weight of 168.19 g/mol. Its IUPAC name is 6-fluorooxathiepane 2,2-dioxide.

Molecular Properties

Compound Name6-fluorooxathiepane 2,2-dioxide
PubChem CID89251329
Molecular FormulaC5H9FO3S
Molecular Weight168.19 g/mol
Exact Mass168.03
IUPAC Name6-fluorooxathiepane 2,2-dioxide
SMILESO=S1(=O)CCCC(F)CO1
InChIInChI=1S/C5H9FO3S/c6-5-2-1-3-10(7,8)9-4-5/h5H,1-4H2
InChIKeyPQNDNFACXMIXHM-UHFFFAOYSA-N
XLogP0.46
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 ≤ 50.46
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

5-(fluoromethyl)oxathiane 2,2-dioxide
CID 159333894
3-fluorooxepane
CID 118248166
1-oxa-2λ6-thiacycloundecane 2,2-dioxide
CID 140634565
1-oxa-2λ6-thiacyclooctadecane 2,2-dioxide
CID 154094068
3-fluorooxathiepane 2,2-dioxide
CID 89251516
fluorocyclopentane;hydron
CID 175538452
5-methyloxathiepane 2,2-dioxide
CID 89251453
2-fluorothiolane 1,1-dioxide;3-fluorothiolane 1,1-dioxide
CID 175151534
(4R)-2,2-dioxooxathiolan-4-amine
CID 131187842
5,5,7-trimethyloxathiocane 2,2-dioxide
CID 134350155
4-deuteriooxathiane 2,2-dioxide
CID 175841659
7-oxa-8λ6-thiaspiro[4.5]decane 8,8-dioxide
CID 166880650

Frequently Asked Questions

What is the IUPAC name of 6-fluorooxathiepane 2,2-dioxide?
The IUPAC name of 6-fluorooxathiepane 2,2-dioxide (CID 89251329) is 6-fluorooxathiepane 2,2-dioxide.
What is the SMILES notation for 6-fluorooxathiepane 2,2-dioxide?
The canonical SMILES for 6-fluorooxathiepane 2,2-dioxide is O=S1(=O)CCCC(F)CO1.
What is the InChIKey of 6-fluorooxathiepane 2,2-dioxide?
The InChIKey is PQNDNFACXMIXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO3S/c6-5-2-1-3-10(7,8)9-4-5/h5H,1-4H2.
What are the key properties of 6-fluorooxathiepane 2,2-dioxide?
6-fluorooxathiepane 2,2-dioxide has a molecular weight of 168.19 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluorooxathiepane 2,2-dioxide is sourced from PubChem (CID 89251329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).