(4S)-2,2,3,3,4-pentafluoro-4-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanedioic acid

C13H2F23NO6S — CID 87070158

About (4S)-2,2,3,3,4-pentafluoro-4-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanedioic acid

(4S)-2,2,3,3,4-pentafluoro-4-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanedioic acid (PubChem CID 87070158) has the molecular formula C13H2F23NO6S and a molecular weight of 737.18 g/mol. Its IUPAC name is (4S)-2,2,3,3,4-pentafluoro-4-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanedioic acid.

Molecular Properties

• Compound Name: (4S)-2,2,3,3,4-pentafluoro-4-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanedioic acid
• PubChem CID: 87070158
• Molecular Formula: C13H2F23NO6S
• Molecular Weight: 737.18 g/mol
• Exact Mass: 736.92
• IUPAC Name: (4S)-2,2,3,3,4-pentafluoro-4-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanedioic acid
• SMILES: O=C(O)C(F)(F)C(F)(F)[C@@](F)(C(=O)O)N(F)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
• InChI: InChI=1S/C13H2F23NO6S/c14-3(15,1(38)39)5(17,18)4(16,2(40)41)37(36)44(42,43)13(34,35)11(29,30)9(25,26)7(21,22)6(19,20)8(23,24)10(27,28)12(31,32)33/h(H,38,39)(H,40,41)/t4-/m1/s1
• InChIKey: HFLXWLZPQHZKJR-SCSAIBSYSA-N
• XLogP: 5.58
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.18
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2,3,3,4-pentafluoro-4-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanedioic acid?

The IUPAC name of (4S)-2,2,3,3,4-pentafluoro-4-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanedioic acid (CID 87070158) is (4S)-2,2,3,3,4-pentafluoro-4-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanedioic acid.

What is the SMILES notation for (4S)-2,2,3,3,4-pentafluoro-4-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanedioic acid?

The canonical SMILES for (4S)-2,2,3,3,4-pentafluoro-4-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanedioic acid is O=C(O)C(F)(F)C(F)(F)[C@@](F)(C(=O)O)N(F)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.

What is the InChIKey of (4S)-2,2,3,3,4-pentafluoro-4-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanedioic acid?

The InChIKey is HFLXWLZPQHZKJR-SCSAIBSYSA-N. The full InChI is InChI=1S/C13H2F23NO6S/c14-3(15,1(38)39)5(17,18)4(16,2(40)41)37(36)44(42,43)13(34,35)11(29,30)9(25,26)7(21,22)6(19,20)8(23,24)10(27,28)12(31,32)33/h(H,38,39)(H,40,41)/t4-/m1/s1.

What are the key properties of (4S)-2,2,3,3,4-pentafluoro-4-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanedioic acid?

(4S)-2,2,3,3,4-pentafluoro-4-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanedioic acid has a molecular weight of 737.18 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2,2,3,3,4-pentafluoro-4-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanedioic acid is sourced from PubChem (CID 87070158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).