4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid

C18H11ClO7S — CID 21434661

IUPAC4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid
SMILESO=C(O)c1cccc2c(S(=O)(=O)Oc3cccc(Cl)c3)ccc(C(=O)O)c12
InChIInChI=1S/C18H11ClO7S/c19-10-3-1-4-11(9-10)26-27(24,25)15-8-7-14(18(22)23)16-12(15)5-2-6-13(16)17(20)21/h1-9H,(H,20,21)(H,22,23)
InChIKeyWUSOVLKDOGXNHQ-UHFFFAOYSA-N
MW406.80 g/mol
LogP3.66
Rot. Bonds5

About 4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid

4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid (PubChem CID 21434661) has the molecular formula C18H11ClO7S and a molecular weight of 406.80 g/mol. Its IUPAC name is 4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid
PubChem CID21434661
Molecular FormulaC18H11ClO7S
Molecular Weight406.80 g/mol
Exact Mass405.99
IUPAC Name4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid
SMILESO=C(O)c1cccc2c(S(=O)(=O)Oc3cccc(Cl)c3)ccc(C(=O)O)c12
InChIInChI=1S/C18H11ClO7S/c19-10-3-1-4-11(9-10)26-27(24,25)15-8-7-14(18(22)23)16-12(15)5-2-6-13(16)17(20)21/h1-9H,(H,20,21)(H,22,23)
InChIKeyWUSOVLKDOGXNHQ-UHFFFAOYSA-N
XLogP3.66
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.80
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic 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-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid?
The IUPAC name of 4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid (CID 21434661) is 4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid.
What is the SMILES notation for 4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid?
The canonical SMILES for 4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid is O=C(O)c1cccc2c(S(=O)(=O)Oc3cccc(Cl)c3)ccc(C(=O)O)c12.
What is the InChIKey of 4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid?
The InChIKey is WUSOVLKDOGXNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClO7S/c19-10-3-1-4-11(9-10)26-27(24,25)15-8-7-14(18(22)23)16-12(15)5-2-6-13(16)17(20)21/h1-9H,(H,20,21)(H,22,23).
What are the key properties of 4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid?
4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid has a molecular weight of 406.80 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid is sourced from PubChem (CID 21434661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).