5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide

C5H7FO3S — CID 89251546

IUPAC5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide
SMILESO=S1(=O)CCC(F)C=CO1
InChIInChI=1S/C5H7FO3S/c6-5-1-3-9-10(7,8)4-2-5/h1,3,5H,2,4H2
InChIKeyVGGAVFVLZFICNK-UHFFFAOYSA-N
MW166.17 g/mol
LogP0.59
Rot. Bonds

About 5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide

5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide (PubChem CID 89251546) has the molecular formula C5H7FO3S and a molecular weight of 166.17 g/mol. Its IUPAC name is 5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide.

Molecular Properties

Compound Name5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide
PubChem CID89251546
Molecular FormulaC5H7FO3S
Molecular Weight166.17 g/mol
Exact Mass166.01
IUPAC Name5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide
SMILESO=S1(=O)CCC(F)C=CO1
InChIInChI=1S/C5H7FO3S/c6-5-1-3-9-10(7,8)4-2-5/h1,3,5H,2,4H2
InChIKeyVGGAVFVLZFICNK-UHFFFAOYSA-N
XLogP0.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 50.59
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

4-fluoro-4H-1,3,2-dioxathiine 2,2-dioxide
CID 146263750
5-chlorooxathiolane 2,2-dioxide
CID 118871827
6-fluorooxathiepane 2,2-dioxide
CID 89251329
5-(fluoromethyl)oxathiane 2,2-dioxide
CID 159333894
5-ethynyl-4-fluorooxathiolane 2,2-dioxide
CID 88889801
4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide
CID 163421589
6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one
CID 89441831
5-methyloxathiepane 2,2-dioxide
CID 89251453
4-fluoro-1-methyl-2,3,4,7-tetrahydroazepine
CID 169145456
oxathiete 2,2-dioxide
CID 91460450
3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide
CID 160767886
4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide
CID 88890053

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
The IUPAC name of 5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide (CID 89251546) is 5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide.
What is the SMILES notation for 5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
The canonical SMILES for 5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide is O=S1(=O)CCC(F)C=CO1.
What is the InChIKey of 5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
The InChIKey is VGGAVFVLZFICNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO3S/c6-5-1-3-9-10(7,8)4-2-5/h1,3,5H,2,4H2.
What are the key properties of 5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide has a molecular weight of 166.17 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide is sourced from PubChem (CID 89251546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).