butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate

C22H14ClF16NO3S — CID 4085440

About butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate

butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate (PubChem CID 4085440) has the molecular formula C22H14ClF16NO3S and a molecular weight of 711.85 g/mol. Its IUPAC name is butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate
• PubChem CID: 4085440
• Molecular Formula: C22H14ClF16NO3S
• Molecular Weight: 711.85 g/mol
• Exact Mass: 711.01
• IUPAC Name: butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate
• SMILES: CCCCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)sc2ccccc12
• InChI: InChI=1S/C22H14ClF16NO3S/c1-2-3-8-43-13(41)11-9-6-4-5-7-10(9)44-12(11)40-14(42)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(23,38)39/h4-7H,2-3,8H2,1H3,(H,40,42)
• InChIKey: JYIHJRFEBNKCET-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.85
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate?

The IUPAC name of butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate (CID 4085440) is butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate.

What is the SMILES notation for butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate?

The canonical SMILES for butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)sc2ccccc12.

What is the InChIKey of butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate?

The InChIKey is JYIHJRFEBNKCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF16NO3S/c1-2-3-8-43-13(41)11-9-6-4-5-7-10(9)44-12(11)40-14(42)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(23,38)39/h4-7H,2-3,8H2,1H3,(H,40,42).

What are the key properties of butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate?

butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate has a molecular weight of 711.85 g/mol, XLogP of 9.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4085440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).