3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid

C27H23Cl2N3O6S — CID 136856308

About 3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid

3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid (PubChem CID 136856308) has the molecular formula C27H23Cl2N3O6S and a molecular weight of 588.47 g/mol. Its IUPAC name is 3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid
• PubChem CID: 136856308
• Molecular Formula: C27H23Cl2N3O6S
• Molecular Weight: 588.47 g/mol
• Exact Mass: 587.07
• IUPAC Name: 3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid
• SMILES: CCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3c(S(=O)(=O)O)ccc(CC)c3Cl)c2O)c1Cl
• InChI: InChI=1S/C27H23Cl2N3O6S/c1-3-15-12-13-21(39(35,36)37)25(22(15)28)32-31-24-17-9-6-5-8-16(17)14-18(26(24)33)27(34)30-19-10-7-11-20(23(19)29)38-4-2/h5-14,33H,3-4H2,1-2H3,(H,30,34)(H,35,36,37)/b32-31+
• InChIKey: BISPSCVNIKCEDO-QNEJGDQOSA-N
• XLogP: 7.73
• TPSA: 137.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.47
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid?

The IUPAC name of 3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid (CID 136856308) is 3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid.

What is the SMILES notation for 3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid?

The canonical SMILES for 3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid is CCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3c(S(=O)(=O)O)ccc(CC)c3Cl)c2O)c1Cl.

What is the InChIKey of 3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid?

The InChIKey is BISPSCVNIKCEDO-QNEJGDQOSA-N. The full InChI is InChI=1S/C27H23Cl2N3O6S/c1-3-15-12-13-21(39(35,36)37)25(22(15)28)32-31-24-17-9-6-5-8-16(17)14-18(26(24)33)27(34)30-19-10-7-11-20(23(19)29)38-4-2/h5-14,33H,3-4H2,1-2H3,(H,30,34)(H,35,36,37)/b32-31+.

What are the key properties of 3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid?

3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid has a molecular weight of 588.47 g/mol, XLogP of 7.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid is sourced from PubChem (CID 136856308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).