4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid

C12H13ClO4S — CID 84814525

IUPAC4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCC1c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO4S/c13-9-3-1-2-8(6-9)10-4-5-18(16,17)7-11(10)12(14)15/h1-3,6,10-11H,4-5,7H2,(H,14,15)
InChIKeyRBHPPLMNRAANJC-UHFFFAOYSA-N
MW288.75 g/mol
LogP1.94
Rot. Bonds2

About 4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid

4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid (PubChem CID 84814525) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid
PubChem CID84814525
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCC1c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO4S/c13-9-3-1-2-8(6-9)10-4-5-18(16,17)7-11(10)12(14)15/h1-3,6,10-11H,4-5,7H2,(H,14,15)
InChIKeyRBHPPLMNRAANJC-UHFFFAOYSA-N
XLogP1.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid 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 4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid (CID 84814525) is 4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)CCC1c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is RBHPPLMNRAANJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4S/c13-9-3-1-2-8(6-9)10-4-5-18(16,17)7-11(10)12(14)15/h1-3,6,10-11H,4-5,7H2,(H,14,15).
What are the key properties of 4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid?
4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 288.75 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 84814525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).