3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid

C13H15NO4S — CID 145496515

IUPAC3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid
SMILESCCCc1ccc2c(O)c(N)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C13H15NO4S/c1-2-3-8-4-5-10-9(6-8)7-11(19(16,17)18)12(14)13(10)15/h4-7,15H,2-3,14H2,1H3,(H,16,17,18)
InChIKeyBPSSIZKSJKOUCS-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.33
Rot. Bonds3

About 3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid

3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid (PubChem CID 145496515) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid
PubChem CID145496515
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid
SMILESCCCc1ccc2c(O)c(N)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C13H15NO4S/c1-2-3-8-4-5-10-9(6-8)7-11(19(16,17)18)12(14)13(10)15/h4-7,15H,2-3,14H2,1H3,(H,16,17,18)
InChIKeyBPSSIZKSJKOUCS-UHFFFAOYSA-N
XLogP2.33
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic 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

3,6-dipropylnaphthalene-1-sulfonic acid
CID 101322452
3-amino-6-chloro-4-hydroxynaphthalene-2,7-disulfonic acid
CID 143063605
2-methyl-5-propylbenzenesulfonic acid
CID 13258131
6-pentylnaphthalene-1-sulfonic acid
CID 101315005
4-amino-3-hydroxynaphthalene-2,7-disulfonic acid
CID 16177
3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid
CID 71374363
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid
CID 144520629
3,4-dipropylnaphthalene-2-sulfonic acid
CID 101323866
4,7-dipentylnaphthalene-2-sulfonic acid
CID 101323953
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid (CID 145496515) is 3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid is CCCc1ccc2c(O)c(N)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid?
The InChIKey is BPSSIZKSJKOUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-2-3-8-4-5-10-9(6-8)7-11(19(16,17)18)12(14)13(10)15/h4-7,15H,2-3,14H2,1H3,(H,16,17,18).
What are the key properties of 3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid?
3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid has a molecular weight of 281.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 145496515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).