2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid

C17H15NO3S — CID 23514399

IUPAC2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2cccc3cc(N)ccc23)c1
InChIInChI=1S/C17H15NO3S/c1-11-5-8-17(22(19,20)21)16(9-11)15-4-2-3-12-10-13(18)6-7-14(12)15/h2-10H,18H2,1H3,(H,19,20,21)
InChIKeyJQIHCXBIKYWWGP-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.64
Rot. Bonds2

About 2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid

2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid (PubChem CID 23514399) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid
PubChem CID23514399
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2cccc3cc(N)ccc23)c1
InChIInChI=1S/C17H15NO3S/c1-11-5-8-17(22(19,20)21)16(9-11)15-4-2-3-12-10-13(18)6-7-14(12)15/h2-10H,18H2,1H3,(H,19,20,21)
InChIKeyJQIHCXBIKYWWGP-UHFFFAOYSA-N
XLogP3.64
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid (CID 23514399) is 2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(-c2cccc3cc(N)ccc23)c1.
What is the InChIKey of 2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid?
The InChIKey is JQIHCXBIKYWWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-11-5-8-17(22(19,20)21)16(9-11)15-4-2-3-12-10-13(18)6-7-14(12)15/h2-10H,18H2,1H3,(H,19,20,21).
What are the key properties of 2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid?
2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid has a molecular weight of 313.38 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminonaphthalen-1-yl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 23514399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).