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

C5H7FO3S — CID 89251362

IUPAC7-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide
SMILESO=S1(=O)CCCC=C(F)O1
InChIInChI=1S/C5H7FO3S/c6-5-3-1-2-4-10(7,8)9-5/h3H,1-2,4H2
InChIKeyWGABZJZVSSVTMG-UHFFFAOYSA-N
MW166.17 g/mol
LogP0.94
Rot. Bonds

About 7-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide

7-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide (PubChem CID 89251362) has the molecular formula C5H7FO3S and a molecular weight of 166.17 g/mol. Its IUPAC name is 7-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide.

Molecular Properties

Compound Name7-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide
PubChem CID89251362
Molecular FormulaC5H7FO3S
Molecular Weight166.17 g/mol
Exact Mass166.01
IUPAC Name7-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide
SMILESO=S1(=O)CCCC=C(F)O1
InChIInChI=1S/C5H7FO3S/c6-5-3-1-2-4-10(7,8)9-5/h3H,1-2,4H2
InChIKeyWGABZJZVSSVTMG-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
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 7-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
The IUPAC name of 7-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide (CID 89251362) is 7-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide.
What is the SMILES notation for 7-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
The canonical SMILES for 7-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide is O=S1(=O)CCCC=C(F)O1.
What is the InChIKey of 7-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
The InChIKey is WGABZJZVSSVTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO3S/c6-5-3-1-2-4-10(7,8)9-5/h3H,1-2,4H2.
What are the key properties of 7-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
7-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide has a molecular weight of 166.17 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide is sourced from PubChem (CID 89251362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).