8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid

C13H10O4S — CID 768476

IUPAC8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid
SMILESO=C(O)CSc1cccc2cccc(C(=O)O)c12
InChIInChI=1S/C13H10O4S/c14-11(15)7-18-10-6-2-4-8-3-1-5-9(12(8)10)13(16)17/h1-6H,7H2,(H,14,15)(H,16,17)
InChIKeyHPROFDIZIJXVRT-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.71
Rot. Bonds4

About 8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid

8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid (PubChem CID 768476) has the molecular formula C13H10O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid
PubChem CID768476
Molecular FormulaC13H10O4S
Molecular Weight262.29 g/mol
Exact Mass262.03
IUPAC Name8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid
SMILESO=C(O)CSc1cccc2cccc(C(=O)O)c12
InChIInChI=1S/C13H10O4S/c14-11(15)7-18-10-6-2-4-8-3-1-5-9(12(8)10)13(16)17/h1-6H,7H2,(H,14,15)(H,16,17)
InChIKeyHPROFDIZIJXVRT-UHFFFAOYSA-N
XLogP2.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8-(carboxymethylsulfanyl)naphthalene-1-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 8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid?
The IUPAC name of 8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid (CID 768476) is 8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid is O=C(O)CSc1cccc2cccc(C(=O)O)c12.
What is the InChIKey of 8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid?
The InChIKey is HPROFDIZIJXVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4S/c14-11(15)7-18-10-6-2-4-8-3-1-5-9(12(8)10)13(16)17/h1-6H,7H2,(H,14,15)(H,16,17).
What are the key properties of 8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid?
8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid has a molecular weight of 262.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(carboxymethylsulfanyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 768476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).