1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate

C16H14O5S — CID 10734310

IUPAC1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate
SMILESCC(=O)OC(C)c1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C16H14O5S/c1-10(20-11(2)17)12-6-5-8-14-16(12)22(18,19)15-9-4-3-7-13(15)21-14/h3-10H,1-2H3
InChIKeyMZTCBTXNKSMSNL-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.25
Rot. Bonds2

About 1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate

1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate (PubChem CID 10734310) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate.

Molecular Properties

Compound Name1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate
PubChem CID10734310
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate
SMILESCC(=O)OC(C)c1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C16H14O5S/c1-10(20-11(2)17)12-6-5-8-14-16(12)22(18,19)15-9-4-3-7-13(15)21-14/h3-10H,1-2H3
InChIKeyMZTCBTXNKSMSNL-UHFFFAOYSA-N
XLogP3.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate?
The IUPAC name of 1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate (CID 10734310) is 1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate.
What is the SMILES notation for 1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate?
The canonical SMILES for 1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate is CC(=O)OC(C)c1cccc2c1S(=O)(=O)c1ccccc1O2.
What is the InChIKey of 1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate?
The InChIKey is MZTCBTXNKSMSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S/c1-10(20-11(2)17)12-6-5-8-14-16(12)22(18,19)15-9-4-3-7-13(15)21-14/h3-10H,1-2H3.
What are the key properties of 1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate?
1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate has a molecular weight of 318.35 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,10-dioxophenoxathiin-1-yl)ethyl acetate is sourced from PubChem (CID 10734310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).