4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid

C12H14O5S — CID 84809134

IUPAC4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESCOc1ccc(C2CS(=O)(=O)CC2C(=O)O)cc1
InChIInChI=1S/C12H14O5S/c1-17-9-4-2-8(3-5-9)10-6-18(15,16)7-11(10)12(13)14/h2-5,10-11H,6-7H2,1H3,(H,13,14)
InChIKeyHWCJCLOWKRAUND-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.91
Rot. Bonds3

About 4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid

4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 84809134) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID84809134
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESCOc1ccc(C2CS(=O)(=O)CC2C(=O)O)cc1
InChIInChI=1S/C12H14O5S/c1-17-9-4-2-8(3-5-9)10-6-18(15,16)7-11(10)12(13)14/h2-5,10-11H,6-7H2,1H3,(H,13,14)
InChIKeyHWCJCLOWKRAUND-UHFFFAOYSA-N
XLogP0.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid (CID 84809134) is 4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid is COc1ccc(C2CS(=O)(=O)CC2C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is HWCJCLOWKRAUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-17-9-4-2-8(3-5-9)10-6-18(15,16)7-11(10)12(13)14/h2-5,10-11H,6-7H2,1H3,(H,13,14).
What are the key properties of 4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid?
4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 84809134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).