2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol

C8H8O5S — CID 73352124

IUPAC2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol
SMILESO=S1(=O)CC(O)c2ccc(O)cc2O1
InChIInChI=1S/C8H8O5S/c9-5-1-2-6-7(10)4-14(11,12)13-8(6)3-5/h1-3,7,9-10H,4H2
InChIKeyXHZPEFRRQPBHBC-UHFFFAOYSA-N
MW216.21 g/mol
LogP0.15
Rot. Bonds

About 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol

2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol (PubChem CID 73352124) has the molecular formula C8H8O5S and a molecular weight of 216.21 g/mol. Its IUPAC name is 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol.

Molecular Properties

Compound Name2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol
PubChem CID73352124
Molecular FormulaC8H8O5S
Molecular Weight216.21 g/mol
Exact Mass216.01
IUPAC Name2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol
SMILESO=S1(=O)CC(O)c2ccc(O)cc2O1
InChIInChI=1S/C8H8O5S/c9-5-1-2-6-7(10)4-14(11,12)13-8(6)3-5/h1-3,7,9-10H,4H2
InChIKeyXHZPEFRRQPBHBC-UHFFFAOYSA-N
XLogP0.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol?
The IUPAC name of 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol (CID 73352124) is 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol.
What is the SMILES notation for 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol?
The canonical SMILES for 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol is O=S1(=O)CC(O)c2ccc(O)cc2O1.
What is the InChIKey of 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol?
The InChIKey is XHZPEFRRQPBHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5S/c9-5-1-2-6-7(10)4-14(11,12)13-8(6)3-5/h1-3,7,9-10H,4H2.
What are the key properties of 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol?
2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol has a molecular weight of 216.21 g/mol, XLogP of 0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiine-4,7-diol is sourced from PubChem (CID 73352124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).