8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid

C14H13NO6S — CID 87260631

IUPAC8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cccc(C(=O)NCCS(=O)(=O)O)c12
InChIInChI=1S/C14H13NO6S/c16-13(15-7-8-22(19,20)21)10-5-1-3-9-4-2-6-11(12(9)10)14(17)18/h1-6H,7-8H2,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyMHUFEXNYVVJLOF-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.16
Rot. Bonds5

About 8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid

8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid (PubChem CID 87260631) has the molecular formula C14H13NO6S and a molecular weight of 323.33 g/mol. Its IUPAC name is 8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid
PubChem CID87260631
Molecular FormulaC14H13NO6S
Molecular Weight323.33 g/mol
Exact Mass323.05
IUPAC Name8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cccc(C(=O)NCCS(=O)(=O)O)c12
InChIInChI=1S/C14H13NO6S/c16-13(15-7-8-22(19,20)21)10-5-1-3-9-4-2-6-11(12(9)10)14(17)18/h1-6H,7-8H2,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyMHUFEXNYVVJLOF-UHFFFAOYSA-N
XLogP1.16
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 8-(2-sulfoethylcarbamoyl)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

Related Compounds

8-(pentylcarbamoyl)naphthalene-1-carboxylic acid
CID 4638443
8-(3-methylbutylcarbamoyl)naphthalene-1-carboxylic acid
CID 43396392
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
8-(2,3-dihydroxypropylcarbamoyl)naphthalene-1-carboxylic acid
CID 66178018
2-[(2-formylbenzoyl)amino]ethanesulfonic acid
CID 173328045
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid
CID 141047420
2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid
CID 155758744
2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid
CID 23386760
8-(methoxycarbamoyl)naphthalene-1-carboxylic acid
CID 64974107
N-(2-sulfamoylethyl)naphthalene-1-carboxamide
CID 61067529

Frequently Asked Questions

What is the IUPAC name of 8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid?
The IUPAC name of 8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid (CID 87260631) is 8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid is O=C(O)c1cccc2cccc(C(=O)NCCS(=O)(=O)O)c12.
What is the InChIKey of 8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid?
The InChIKey is MHUFEXNYVVJLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S/c16-13(15-7-8-22(19,20)21)10-5-1-3-9-4-2-6-11(12(9)10)14(17)18/h1-6H,7-8H2,(H,15,16)(H,17,18)(H,19,20,21).
What are the key properties of 8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid?
8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid has a molecular weight of 323.33 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 87260631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).