methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate

C11H10O5S — CID 54715743

IUPACmethyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)C1
InChIInChI=1S/C11H10O5S/c1-16-11(13)8-6-17(14,15)9-5-3-2-4-7(9)10(8)12/h2-5,12H,6H2,1H3
InChIKeyJZUVOLFDJCQFGA-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.92
Rot. Bonds1

About methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate

methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate (PubChem CID 54715743) has the molecular formula C11H10O5S and a molecular weight of 254.26 g/mol. Its IUPAC name is methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate
PubChem CID54715743
Molecular FormulaC11H10O5S
Molecular Weight254.26 g/mol
Exact Mass254.02
IUPAC Namemethyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)C1
InChIInChI=1S/C11H10O5S/c1-16-11(13)8-6-17(14,15)9-5-3-2-4-7(9)10(8)12/h2-5,12H,6H2,1H3
InChIKeyJZUVOLFDJCQFGA-UHFFFAOYSA-N
XLogP0.92
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate (CID 54715743) is methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate is COC(=O)C1=C(O)c2ccccc2S(=O)(=O)C1.
What is the InChIKey of methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate?
The InChIKey is JZUVOLFDJCQFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5S/c1-16-11(13)8-6-17(14,15)9-5-3-2-4-7(9)10(8)12/h2-5,12H,6H2,1H3.
What are the key properties of methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate?
methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate has a molecular weight of 254.26 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate is sourced from PubChem (CID 54715743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).