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

C12H10O5S — CID 12741897

IUPAC(1,1,4-trioxothiochromen-3-yl)methyl acetate
SMILESCC(=O)OCC1=CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10O5S/c1-8(13)17-6-9-7-18(15,16)11-5-3-2-4-10(11)12(9)14/h2-5,7H,6H2,1H3
InChIKeyAFFQQUDXTARAFW-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.10
Rot. Bonds2

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

(1,1,4-trioxothiochromen-3-yl)methyl acetate (PubChem CID 12741897) has the molecular formula C12H10O5S and a molecular weight of 266.27 g/mol. Its IUPAC name is (1,1,4-trioxothiochromen-3-yl)methyl acetate.

Molecular Properties

Compound Name(1,1,4-trioxothiochromen-3-yl)methyl acetate
PubChem CID12741897
Molecular FormulaC12H10O5S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Name(1,1,4-trioxothiochromen-3-yl)methyl acetate
SMILESCC(=O)OCC1=CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10O5S/c1-8(13)17-6-9-7-18(15,16)11-5-3-2-4-10(11)12(9)14/h2-5,7H,6H2,1H3
InChIKeyAFFQQUDXTARAFW-UHFFFAOYSA-N
XLogP1.10
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.10
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 acetate?
The IUPAC name of (1,1,4-trioxothiochromen-3-yl)methyl acetate (CID 12741897) is (1,1,4-trioxothiochromen-3-yl)methyl acetate.
What is the SMILES notation for (1,1,4-trioxothiochromen-3-yl)methyl acetate?
The canonical SMILES for (1,1,4-trioxothiochromen-3-yl)methyl acetate is CC(=O)OCC1=CS(=O)(=O)c2ccccc2C1=O.
What is the InChIKey of (1,1,4-trioxothiochromen-3-yl)methyl acetate?
The InChIKey is AFFQQUDXTARAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5S/c1-8(13)17-6-9-7-18(15,16)11-5-3-2-4-10(11)12(9)14/h2-5,7H,6H2,1H3.
What are the key properties of (1,1,4-trioxothiochromen-3-yl)methyl acetate?
(1,1,4-trioxothiochromen-3-yl)methyl acetate has a molecular weight of 266.27 g/mol, XLogP of 1.10, 2 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 acetate is sourced from PubChem (CID 12741897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).