1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol

C14H12O5S — CID 67863693

IUPAC1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol
SMILESCC(O)(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C14H12O5S/c1-14(15,16)9-6-7-11-13(8-9)20(17,18)12-5-3-2-4-10(12)19-11/h2-8,15-16H,1H3
InChIKeyRBUIDRKNTYBWQH-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.78
Rot. Bonds1

About 1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol

1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol (PubChem CID 67863693) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is 1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol.

Molecular Properties

Compound Name1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol
PubChem CID67863693
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Name1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol
SMILESCC(O)(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C14H12O5S/c1-14(15,16)9-6-7-11-13(8-9)20(17,18)12-5-3-2-4-10(12)19-11/h2-8,15-16H,1H3
InChIKeyRBUIDRKNTYBWQH-UHFFFAOYSA-N
XLogP1.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol?
The IUPAC name of 1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol (CID 67863693) is 1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol.
What is the SMILES notation for 1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol?
The canonical SMILES for 1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol is CC(O)(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1O2.
What is the InChIKey of 1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol?
The InChIKey is RBUIDRKNTYBWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S/c1-14(15,16)9-6-7-11-13(8-9)20(17,18)12-5-3-2-4-10(12)19-11/h2-8,15-16H,1H3.
What are the key properties of 1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol?
1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol has a molecular weight of 292.31 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,10-dioxophenoxathiin-2-yl)ethane-1,1-diol is sourced from PubChem (CID 67863693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).