6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one

C7H5FO4S — CID 89441831

IUPAC6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one
SMILESO=C1OS(=O)(=O)C2=C1C=CC(F)C2
InChIInChI=1S/C7H5FO4S/c8-4-1-2-5-6(3-4)13(10,11)12-7(5)9/h1-2,4H,3H2
InChIKeyUDNYDXHZNVEZGF-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.43
Rot. Bonds

About 6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one

6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one (PubChem CID 89441831) has the molecular formula C7H5FO4S and a molecular weight of 204.18 g/mol. Its IUPAC name is 6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one.

Molecular Properties

Compound Name6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one
PubChem CID89441831
Molecular FormulaC7H5FO4S
Molecular Weight204.18 g/mol
Exact Mass203.99
IUPAC Name6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one
SMILESO=C1OS(=O)(=O)C2=C1C=CC(F)C2
InChIInChI=1S/C7H5FO4S/c8-4-1-2-5-6(3-4)13(10,11)12-7(5)9/h1-2,4H,3H2
InChIKeyUDNYDXHZNVEZGF-UHFFFAOYSA-N
XLogP0.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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CID 154971229
2,2-dioxooxathiiran-3-one
CID 54156769
5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide
CID 89251546
(11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide
CID 10882916
(1R,2R,7S,8R)-11-oxatricyclo[6.2.1.02,7]undec-5-ene-4,10-dione
CID 130992301
1-(5-fluoro-2-hydroxycyclohexa-1,3-dien-1-yl)imidazolidin-2-one
CID 137382692
1,4a,8,8a-tetrahydronaphthalene-2,7-dione
CID 123164314
(2S)-2-fluorocyclopropan-1-one
CID 71362545
bicyclo[2.2.1]hept-5-en-2-one;ethene
CID 67271465
5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran
CID 91118805
5-fluoro-1,1-dioxothiazinan-3-one
CID 129064400
(4S)-bicyclo[2.2.1]hept-5-en-2-one
CID 139246523

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one?
The IUPAC name of 6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one (CID 89441831) is 6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one.
What is the SMILES notation for 6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one?
The canonical SMILES for 6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one is O=C1OS(=O)(=O)C2=C1C=CC(F)C2.
What is the InChIKey of 6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one?
The InChIKey is UDNYDXHZNVEZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO4S/c8-4-1-2-5-6(3-4)13(10,11)12-7(5)9/h1-2,4H,3H2.
What are the key properties of 6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one?
6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one has a molecular weight of 204.18 g/mol, XLogP of 0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,1-dioxo-6,7-dihydro-2,1λ6-benzoxathiol-3-one is sourced from PubChem (CID 89441831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).