4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide

C34H26F39NO2SSi — CID 10534456

About 4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide

4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide (PubChem CID 10534456) has the molecular formula C34H26F39NO2SSi and a molecular weight of 1281.66 g/mol. Its IUPAC name is 4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide
• PubChem CID: 10534456
• Molecular Formula: C34H26F39NO2SSi
• Molecular Weight: 1281.66 g/mol
• Exact Mass: 1281.08
• IUPAC Name: 4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)NCCC[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C34H26F39NO2SSi/c1-15-3-5-16(6-4-15)77(75,76)74-10-2-11-78(12-7-17(35,36)20(41,42)23(47,48)26(53,54)29(59,60)32(65,66)67,13-8-18(37,38)21(43,44)24(49,50)27(55,56)30(61,62)33(68,69)70)14-9-19(39,40)22(45,46)25(51,52)28(57,58)31(63,64)34(71,72)73/h3-6,74H,2,7-14H2,1H3
• InChIKey: RVYRRNLCFPDKKR-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1281.66
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide?

The IUPAC name of 4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide (CID 10534456) is 4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide.

What is the SMILES notation for 4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide?

The canonical SMILES for 4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.

What is the InChIKey of 4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide?

The InChIKey is RVYRRNLCFPDKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F39NO2SSi/c1-15-3-5-16(6-4-15)77(75,76)74-10-2-11-78(12-7-17(35,36)20(41,42)23(47,48)26(53,54)29(59,60)32(65,66)67,13-8-18(37,38)21(43,44)24(49,50)27(55,56)30(61,62)33(68,69)70)14-9-19(39,40)22(45,46)25(51,52)28(57,58)31(63,64)34(71,72)73/h3-6,74H,2,7-14H2,1H3.

What are the key properties of 4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide?

4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide has a molecular weight of 1281.66 g/mol, XLogP of 16.50, 27 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide is sourced from PubChem (CID 10534456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).