5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid

C15H12F17NO4S — CID 173264309

About 5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid

5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid (PubChem CID 173264309) has the molecular formula C15H12F17NO4S and a molecular weight of 625.30 g/mol. Its IUPAC name is 5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid.

Molecular Properties

• Compound Name: 5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid
• PubChem CID: 173264309
• Molecular Formula: C15H12F17NO4S
• Molecular Weight: 625.30 g/mol
• Exact Mass: 625.02
• IUPAC Name: 5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid
• SMILES: CC(=CCCN(C)S(=O)(=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)F)C(=O)O
• InChI: InChI=1S/C15H12F17NO4S/c1-6(7(34)35)4-3-5-33(2)38(36,37)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h4H,3,5H2,1-2H3,(H,34,35)
• InChIKey: REBYGZQDIUWFAX-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.30
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid?

The IUPAC name of 5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid (CID 173264309) is 5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid.

What is the SMILES notation for 5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid?

The canonical SMILES for 5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid is CC(=CCCN(C)S(=O)(=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)F)C(=O)O.

What is the InChIKey of 5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid?

The InChIKey is REBYGZQDIUWFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F17NO4S/c1-6(7(34)35)4-3-5-33(2)38(36,37)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h4H,3,5H2,1-2H3,(H,34,35).

What are the key properties of 5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid?

5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid has a molecular weight of 625.30 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid is sourced from PubChem (CID 173264309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).