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

C17H12O5S — CID 12741899

IUPAC(1,1,4-trioxothiochromen-3-yl)methyl benzoate
SMILESO=C(OCC1=CS(=O)(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C17H12O5S/c18-16-13(10-22-17(19)12-6-2-1-3-7-12)11-23(20,21)15-9-5-4-8-14(15)16/h1-9,11H,10H2
InChIKeyCLQRAXWTAALGPM-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.40
Rot. Bonds3

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

(1,1,4-trioxothiochromen-3-yl)methyl benzoate (PubChem CID 12741899) has the molecular formula C17H12O5S and a molecular weight of 328.35 g/mol. Its IUPAC name is (1,1,4-trioxothiochromen-3-yl)methyl benzoate.

Molecular Properties

Compound Name(1,1,4-trioxothiochromen-3-yl)methyl benzoate
PubChem CID12741899
Molecular FormulaC17H12O5S
Molecular Weight328.35 g/mol
Exact Mass328.04
IUPAC Name(1,1,4-trioxothiochromen-3-yl)methyl benzoate
SMILESO=C(OCC1=CS(=O)(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C17H12O5S/c18-16-13(10-22-17(19)12-6-2-1-3-7-12)11-23(20,21)15-9-5-4-8-14(15)16/h1-9,11H,10H2
InChIKeyCLQRAXWTAALGPM-UHFFFAOYSA-N
XLogP2.40
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1,4-trioxothiochromen-3-yl)methyl benzoate?
The IUPAC name of (1,1,4-trioxothiochromen-3-yl)methyl benzoate (CID 12741899) is (1,1,4-trioxothiochromen-3-yl)methyl benzoate.
What is the SMILES notation for (1,1,4-trioxothiochromen-3-yl)methyl benzoate?
The canonical SMILES for (1,1,4-trioxothiochromen-3-yl)methyl benzoate is O=C(OCC1=CS(=O)(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of (1,1,4-trioxothiochromen-3-yl)methyl benzoate?
The InChIKey is CLQRAXWTAALGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5S/c18-16-13(10-22-17(19)12-6-2-1-3-7-12)11-23(20,21)15-9-5-4-8-14(15)16/h1-9,11H,10H2.
What are the key properties of (1,1,4-trioxothiochromen-3-yl)methyl benzoate?
(1,1,4-trioxothiochromen-3-yl)methyl benzoate has a molecular weight of 328.35 g/mol, XLogP of 2.40, 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 benzoate is sourced from PubChem (CID 12741899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).