8-amino-4-chloronaphthalene-1-sulfonic acid;4-aminonaphthalene-1-sulfonic acid;9-chloro-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-5-amine;9-chloro-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide;4-chloronaphthalene-1-sulfonic acid

C50H37Cl4N5O13S5 — CID 159018946

About 8-amino-4-chloronaphthalene-1-sulfonic acid;4-aminonaphthalene-1-sulfonic acid;9-chloro-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-5-amine;9-chloro-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide;4-chloronaphthalene-1-sulfonic acid

8-amino-4-chloronaphthalene-1-sulfonic acid;4-aminonaphthalene-1-sulfonic acid;9-chloro-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-5-amine;9-chloro-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide;4-chloronaphthalene-1-sulfonic acid (PubChem CID 159018946) has the molecular formula C50H37Cl4N5O13S5 and a molecular weight of 1218.01 g/mol. Its IUPAC name is 8-amino-4-chloronaphthalene-1-sulfonic acid;4-aminonaphthalene-1-sulfonic acid;9-chloro-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-5-amine;9-chloro-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide;4-chloronaphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 8-amino-4-chloronaphthalene-1-sulfonic acid;4-aminonaphthalene-1-sulfonic acid;9-chloro-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-5-amine;9-chloro-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide;4-chloronaphthalene-1-sulfonic acid
• PubChem CID: 159018946
• Molecular Formula: C50H37Cl4N5O13S5
• Molecular Weight: 1218.01 g/mol
• Exact Mass: 1214.97
• IUPAC Name: 8-amino-4-chloronaphthalene-1-sulfonic acid;4-aminonaphthalene-1-sulfonic acid;9-chloro-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-5-amine;9-chloro-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide;4-chloronaphthalene-1-sulfonic acid
• SMILES: Nc1ccc(S(=O)(=O)O)c2ccccc12.Nc1ccc2c(Cl)ccc3c2c1NS3(=O)=O.Nc1cccc2c(Cl)ccc(S(=O)(=O)O)c12.O=S(=O)(O)c1ccc(Cl)c2ccccc12.O=S1(=O)Nc2cccc3c(Cl)ccc1c23
• InChI: InChI=1S/C10H7ClN2O2S.C10H8ClNO3S.C10H6ClNO2S.C10H7ClO3S.C10H9NO3S/c11-6-2-4-8-9-5(6)1-3-7(12)10(9)13-16(8,14)15;11-7-4-5-9(16(13,14)15)10-6(7)2-1-3-8(10)12;11-7-4-5-9-10-6(7)2-1-3-8(10)12-15(9,13)14;2*11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-4,13H,12H2;1-5H,12H2,(H,13,14,15);1-5,12H;1-6H,(H,12,13,14);1-6H,11H2,(H,12,13,14)
• InChIKey: JTLFWXJPRJMARS-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 333.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1218.01
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-amino-4-chloronaphthalene-1-sulfonic acid;4-aminonaphthalene-1-sulfonic acid;9-chloro-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-5-amine;9-chloro-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide;4-chloronaphthalene-1-sulfonic acid?

The IUPAC name of 8-amino-4-chloronaphthalene-1-sulfonic acid;4-aminonaphthalene-1-sulfonic acid;9-chloro-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-5-amine;9-chloro-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide;4-chloronaphthalene-1-sulfonic acid (CID 159018946) is 8-amino-4-chloronaphthalene-1-sulfonic acid;4-aminonaphthalene-1-sulfonic acid;9-chloro-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-5-amine;9-chloro-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide;4-chloronaphthalene-1-sulfonic acid.

What is the SMILES notation for 8-amino-4-chloronaphthalene-1-sulfonic acid;4-aminonaphthalene-1-sulfonic acid;9-chloro-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-5-amine;9-chloro-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide;4-chloronaphthalene-1-sulfonic acid?

The canonical SMILES for 8-amino-4-chloronaphthalene-1-sulfonic acid;4-aminonaphthalene-1-sulfonic acid;9-chloro-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-5-amine;9-chloro-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide;4-chloronaphthalene-1-sulfonic acid is Nc1ccc(S(=O)(=O)O)c2ccccc12.Nc1ccc2c(Cl)ccc3c2c1NS3(=O)=O.Nc1cccc2c(Cl)ccc(S(=O)(=O)O)c12.O=S(=O)(O)c1ccc(Cl)c2ccccc12.O=S1(=O)Nc2cccc3c(Cl)ccc1c23.

What is the InChIKey of 8-amino-4-chloronaphthalene-1-sulfonic acid;4-aminonaphthalene-1-sulfonic acid;9-chloro-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-5-amine;9-chloro-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide;4-chloronaphthalene-1-sulfonic acid?

The InChIKey is JTLFWXJPRJMARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2S.C10H8ClNO3S.C10H6ClNO2S.C10H7ClO3S.C10H9NO3S/c11-6-2-4-8-9-5(6)1-3-7(12)10(9)13-16(8,14)15;11-7-4-5-9(16(13,14)15)10-6(7)2-1-3-8(10)12;11-7-4-5-9-10-6(7)2-1-3-8(10)12-15(9,13)14;2*11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-4,13H,12H2;1-5H,12H2,(H,13,14,15);1-5,12H;1-6H,(H,12,13,14);1-6H,11H2,(H,12,13,14).

What are the key properties of 8-amino-4-chloronaphthalene-1-sulfonic acid;4-aminonaphthalene-1-sulfonic acid;9-chloro-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-5-amine;9-chloro-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide;4-chloronaphthalene-1-sulfonic acid?

8-amino-4-chloronaphthalene-1-sulfonic acid;4-aminonaphthalene-1-sulfonic acid;9-chloro-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-5-amine;9-chloro-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide;4-chloronaphthalene-1-sulfonic acid has a molecular weight of 1218.01 g/mol, XLogP of 11.53, 3 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-amino-4-chloronaphthalene-1-sulfonic acid;4-aminonaphthalene-1-sulfonic acid;9-chloro-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-5-amine;9-chloro-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide;4-chloronaphthalene-1-sulfonic acid is sourced from PubChem (CID 159018946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).