(1,1,4-trioxothiochromen-3-yl)methyl formate

C11H8O5S — CID 12741896

IUPAC(1,1,4-trioxothiochromen-3-yl)methyl formate
SMILESO=COCC1=CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C11H8O5S/c12-7-16-5-8-6-17(14,15)10-4-2-1-3-9(10)11(8)13/h1-4,6-7H,5H2
InChIKeyHHPUBUQZBKTVSS-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.71
Rot. Bonds3

About (1,1,4-trioxothiochromen-3-yl)methyl formate

(1,1,4-trioxothiochromen-3-yl)methyl formate (PubChem CID 12741896) has the molecular formula C11H8O5S and a molecular weight of 252.25 g/mol. Its IUPAC name is (1,1,4-trioxothiochromen-3-yl)methyl formate.

Molecular Properties

Compound Name(1,1,4-trioxothiochromen-3-yl)methyl formate
PubChem CID12741896
Molecular FormulaC11H8O5S
Molecular Weight252.25 g/mol
Exact Mass252.01
IUPAC Name(1,1,4-trioxothiochromen-3-yl)methyl formate
SMILESO=COCC1=CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C11H8O5S/c12-7-16-5-8-6-17(14,15)10-4-2-1-3-9(10)11(8)13/h1-4,6-7H,5H2
InChIKeyHHPUBUQZBKTVSS-UHFFFAOYSA-N
XLogP0.71
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,4-trioxothiochromen-3-yl)methyl formate?
The IUPAC name of (1,1,4-trioxothiochromen-3-yl)methyl formate (CID 12741896) is (1,1,4-trioxothiochromen-3-yl)methyl formate.
What is the SMILES notation for (1,1,4-trioxothiochromen-3-yl)methyl formate?
The canonical SMILES for (1,1,4-trioxothiochromen-3-yl)methyl formate is O=COCC1=CS(=O)(=O)c2ccccc2C1=O.
What is the InChIKey of (1,1,4-trioxothiochromen-3-yl)methyl formate?
The InChIKey is HHPUBUQZBKTVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5S/c12-7-16-5-8-6-17(14,15)10-4-2-1-3-9(10)11(8)13/h1-4,6-7H,5H2.
What are the key properties of (1,1,4-trioxothiochromen-3-yl)methyl formate?
(1,1,4-trioxothiochromen-3-yl)methyl formate has a molecular weight of 252.25 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,4-trioxothiochromen-3-yl)methyl formate is sourced from PubChem (CID 12741896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).