8-(benzylamino)naphthalene-1-sulfonic acid

C17H15NO3S — CID 58031866

IUPAC8-(benzylamino)naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1cccc2cccc(NCc3ccccc3)c12
InChIInChI=1S/C17H15NO3S/c19-22(20,21)16-11-5-9-14-8-4-10-15(17(14)16)18-12-13-6-2-1-3-7-13/h1-11,18H,12H2,(H,19,20,21)
InChIKeyUJARTWWFAKCQSI-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.70
Rot. Bonds4

About 8-(benzylamino)naphthalene-1-sulfonic acid

8-(benzylamino)naphthalene-1-sulfonic acid (PubChem CID 58031866) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 8-(benzylamino)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-(benzylamino)naphthalene-1-sulfonic acid
PubChem CID58031866
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name8-(benzylamino)naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1cccc2cccc(NCc3ccccc3)c12
InChIInChI=1S/C17H15NO3S/c19-22(20,21)16-11-5-9-14-8-4-10-15(17(14)16)18-12-13-6-2-1-3-7-13/h1-11,18H,12H2,(H,19,20,21)
InChIKeyUJARTWWFAKCQSI-UHFFFAOYSA-N
XLogP3.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Anilino-1-naphthalenesulfonic acid
CID 1369
Dansylamide
CID 65077
Laurent acid
CID 6793
4-Amino-1-naphthalenesulfonic acid
CID 6790
Monodansylcadaverine
CID 4247
Dansyl chloride
CID 11801
6-p-Toluidino-2-naphthalenesulfonic acid
CID 82178
Dansyl acid
CID 1792
Peri acid
CID 6722
Ammonium 1-anilinonaphthalene-8-sulfonate
CID 120066
Iaedans
CID 91621
FluoroBora I
CID 150643

Frequently Asked Questions

What is the IUPAC name of 8-(benzylamino)naphthalene-1-sulfonic acid?
The IUPAC name of 8-(benzylamino)naphthalene-1-sulfonic acid (CID 58031866) is 8-(benzylamino)naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-(benzylamino)naphthalene-1-sulfonic acid?
The canonical SMILES for 8-(benzylamino)naphthalene-1-sulfonic acid is O=S(=O)(O)c1cccc2cccc(NCc3ccccc3)c12.
What is the InChIKey of 8-(benzylamino)naphthalene-1-sulfonic acid?
The InChIKey is UJARTWWFAKCQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c19-22(20,21)16-11-5-9-14-8-4-10-15(17(14)16)18-12-13-6-2-1-3-7-13/h1-11,18H,12H2,(H,19,20,21).
What are the key properties of 8-(benzylamino)naphthalene-1-sulfonic acid?
8-(benzylamino)naphthalene-1-sulfonic acid has a molecular weight of 313.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzylamino)naphthalene-1-sulfonic acid is sourced from PubChem (CID 58031866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).