3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid

C13H15NO4S — CID 102034605

IUPAC3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNc1cccc2cc(O)ccc12
InChIInChI=1S/C13H15NO4S/c15-11-5-6-12-10(9-11)3-1-4-13(12)14-7-2-8-19(16,17)18/h1,3-6,9,14-15H,2,7-8H2,(H,16,17,18)
InChIKeyMPLACHQIBKHYPQ-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.24
Rot. Bonds5

About 3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid

3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid (PubChem CID 102034605) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid
PubChem CID102034605
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNc1cccc2cc(O)ccc12
InChIInChI=1S/C13H15NO4S/c15-11-5-6-12-10(9-11)3-1-4-13(12)14-7-2-8-19(16,17)18/h1,3-6,9,14-15H,2,7-8H2,(H,16,17,18)
InChIKeyMPLACHQIBKHYPQ-UHFFFAOYSA-N
XLogP2.24
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid (CID 102034605) is 3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid is O=S(=O)(O)CCCNc1cccc2cc(O)ccc12.
What is the InChIKey of 3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid?
The InChIKey is MPLACHQIBKHYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-11-5-6-12-10(9-11)3-1-4-13(12)14-7-2-8-19(16,17)18/h1,3-6,9,14-15H,2,7-8H2,(H,16,17,18).
What are the key properties of 3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid?
3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid has a molecular weight of 281.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 102034605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).