2,2-dioxo-1,2lambda6-benzoxathiin-4-one

C8H6O4S — CID 2736322

IUPAC2,2-dioxo-1,2lambda6-benzoxathiin-4-one
SMILESO=C1CS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C8H6O4S/c9-7-5-13(10,11)12-8-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyLWRIFZQUNPLIMF-UHFFFAOYSA-N
MW198.20 g/mol
LogP0.59
Rot. Bonds

About 2,2-dioxo-1,2lambda6-benzoxathiin-4-one

2,2-dioxo-1,2lambda6-benzoxathiin-4-one (PubChem CID 2736322) has the molecular formula C8H6O4S and a molecular weight of 198.20 g/mol. Its IUPAC name is 2,2-dioxo-1,2lambda6-benzoxathiin-4-one.

Molecular Properties

Compound Name2,2-dioxo-1,2lambda6-benzoxathiin-4-one
PubChem CID2736322
Molecular FormulaC8H6O4S
Molecular Weight198.20 g/mol
Exact Mass198.00
IUPAC Name2,2-dioxo-1,2lambda6-benzoxathiin-4-one
SMILESO=C1CS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C8H6O4S/c9-7-5-13(10,11)12-8-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyLWRIFZQUNPLIMF-UHFFFAOYSA-N
XLogP0.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 50.59
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 194588
(2-Acetylphenyl) 4-methylbenzenesulfonate
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(5,8-Dioxonaphthalen-1-yl) methanesulfonate
CID 162697580
2'-Hydroxy-2-(methylsulfinyl)acetophenone
CID 578088
2-Acetylphenyl trifluoromethanesulfonate
CID 11288625
Trifluoromethanesulfonic acid 2-benzoylphenyl ester
CID 12143164
2-Acetylphenolate
CID 21725643
(2-Formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 102591024
2-Formylphenyl methanesulfonate
CID 14444372
[2-[(E)-2-methyl-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
CID 23726868
[2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 101453503
[2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
CID 134884725

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-1,2lambda6-benzoxathiin-4-one?
The IUPAC name of 2,2-dioxo-1,2lambda6-benzoxathiin-4-one (CID 2736322) is 2,2-dioxo-1,2lambda6-benzoxathiin-4-one.
What is the SMILES notation for 2,2-dioxo-1,2lambda6-benzoxathiin-4-one?
The canonical SMILES for 2,2-dioxo-1,2lambda6-benzoxathiin-4-one is O=C1CS(=O)(=O)Oc2ccccc21.
What is the InChIKey of 2,2-dioxo-1,2lambda6-benzoxathiin-4-one?
The InChIKey is LWRIFZQUNPLIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4S/c9-7-5-13(10,11)12-8-4-2-1-3-6(7)8/h1-4H,5H2.
What are the key properties of 2,2-dioxo-1,2lambda6-benzoxathiin-4-one?
2,2-dioxo-1,2lambda6-benzoxathiin-4-one has a molecular weight of 198.20 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-1,2lambda6-benzoxathiin-4-one is sourced from PubChem (CID 2736322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).