2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid

C₁₁H₁₄ClNO₄S₂ — CID 107090098

About 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid

2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid (PubChem CID 107090098) has the molecular formula C₁₁H₁₄ClNO₄S₂ and a molecular weight of 323.82 g/mol. Its IUPAC name is 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
• PubChem CID: 107090098
• Molecular Formula: C₁₁H₁₄ClNO₄S₂
• Molecular Weight: 323.82 g/mol
• Exact Mass: 323.01
• IUPAC Name: 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
• SMILES: CSCCCNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
• InChI: InChI=1S/C11H14ClNO4S2/c1-18-6-2-5-13-19(16,17)8-3-4-9(11(14)15)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
• InChIKey: NUGYPLSQSWVJOZ-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.82
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid?

The IUPAC name of 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid (CID 107090098) is 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid.

What is the SMILES notation for 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid?

The canonical SMILES for 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid is CSCCCNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.

What is the InChIKey of 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid?

The InChIKey is NUGYPLSQSWVJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S2/c1-18-6-2-5-13-19(16,17)8-3-4-9(11(14)15)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3,(H,14,15).

What are the key properties of 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid?

2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid has a molecular weight of 323.82 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid is sourced from PubChem (CID 107090098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107090098 — identifiers, structure, computed properties (public domain)

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