methyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate

C12H10O5S — CID 117223397

IUPACmethyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate
SMILESCOC(=O)C1=CS(=O)(=O)C=C1c1ccccc1O
InChIInChI=1S/C12H10O5S/c1-17-12(14)10-7-18(15,16)6-9(10)8-4-2-3-5-11(8)13/h2-7,13H,1H3
InChIKeyBNMRJNIXJJUOKT-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.22
Rot. Bonds2

About methyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate

methyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate (PubChem CID 117223397) has the molecular formula C12H10O5S and a molecular weight of 266.27 g/mol. Its IUPAC name is methyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate
PubChem CID117223397
Molecular FormulaC12H10O5S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Namemethyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate
SMILESCOC(=O)C1=CS(=O)(=O)C=C1c1ccccc1O
InChIInChI=1S/C12H10O5S/c1-17-12(14)10-7-18(15,16)6-9(10)8-4-2-3-5-11(8)13/h2-7,13H,1H3
InChIKeyBNMRJNIXJJUOKT-UHFFFAOYSA-N
XLogP1.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate?
The IUPAC name of methyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate (CID 117223397) is methyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate is COC(=O)C1=CS(=O)(=O)C=C1c1ccccc1O.
What is the InChIKey of methyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate?
The InChIKey is BNMRJNIXJJUOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5S/c1-17-12(14)10-7-18(15,16)6-9(10)8-4-2-3-5-11(8)13/h2-7,13H,1H3.
What are the key properties of methyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate?
methyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate has a molecular weight of 266.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate is sourced from PubChem (CID 117223397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).