4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid

C19H19ClO6S — CID 21224117

IUPAC4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C19H19ClO6S/c20-14-1-3-15(4-2-14)26-16-5-7-17(8-6-16)27(23,24)13-19(18(21)22)9-11-25-12-10-19/h1-8H,9-13H2,(H,21,22)
InChIKeyRGJFEUOBNXZDHL-UHFFFAOYSA-N
MW410.88 g/mol
LogP3.79
Rot. Bonds6

About 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid

4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid (PubChem CID 21224117) has the molecular formula C19H19ClO6S and a molecular weight of 410.88 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid
PubChem CID21224117
Molecular FormulaC19H19ClO6S
Molecular Weight410.88 g/mol
Exact Mass410.06
IUPAC Name4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C19H19ClO6S/c20-14-1-3-15(4-2-14)26-16-5-7-17(8-6-16)27(23,24)13-19(18(21)22)9-11-25-12-10-19/h1-8H,9-13H2,(H,21,22)
InChIKeyRGJFEUOBNXZDHL-UHFFFAOYSA-N
XLogP3.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-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-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid (CID 21224117) is 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid is O=C(O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1.
What is the InChIKey of 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid?
The InChIKey is RGJFEUOBNXZDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO6S/c20-14-1-3-15(4-2-14)26-16-5-7-17(8-6-16)27(23,24)13-19(18(21)22)9-11-25-12-10-19/h1-8H,9-13H2,(H,21,22).
What are the key properties of 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid?
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid has a molecular weight of 410.88 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carboxylic acid is sourced from PubChem (CID 21224117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).