2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid

C10H4F17NO4S — CID 152698822

About 2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid

2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid (PubChem CID 152698822) has the molecular formula C10H4F17NO4S and a molecular weight of 557.18 g/mol. Its IUPAC name is 2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid.

Molecular Properties

• Compound Name: 2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid
• PubChem CID: 152698822
• Molecular Formula: C10H4F17NO4S
• Molecular Weight: 557.18 g/mol
• Exact Mass: 556.96
• IUPAC Name: 2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid
• SMILES: NC(C(=O)O)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/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)1(28)2(29)30/h1H,28H2,(H,29,30)
• InChIKey: ZRDFIGJEIFGETP-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.18
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid?

The IUPAC name of 2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid (CID 152698822) is 2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid.

What is the SMILES notation for 2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid?

The canonical SMILES for 2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid is NC(C(=O)O)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 2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid?

The InChIKey is ZRDFIGJEIFGETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)1(28)2(29)30/h1H,28H2,(H,29,30).

What are the key properties of 2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid?

2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid has a molecular weight of 557.18 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid is sourced from PubChem (CID 152698822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).