1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane

C12H9F17NO4S- — CID 175369304

About 1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane

1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane (PubChem CID 175369304) has the molecular formula C12H9F17NO4S- and a molecular weight of 586.24 g/mol. Its IUPAC name is 1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane.

Molecular Properties

• Compound Name: 1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
• PubChem CID: 175369304
• Molecular Formula: C12H9F17NO4S-
• Molecular Weight: 586.24 g/mol
• Exact Mass: 586.00
• IUPAC Name: 1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
• SMILES: COC(CN(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)OC
• InChI: InChI=1S/C12H10F17NO4S/c1-33-4(34-2)3-30(35(31)32)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h4H,3H2,1-2H3,(H,31,32)/p-1
• InChIKey: ZWPONJBYRXXYQJ-UHFFFAOYSA-M
• XLogP: 4.67
• TPSA: 61.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.24
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane?

The IUPAC name of 1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane (CID 175369304) is 1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane.

What is the SMILES notation for 1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane?

The canonical SMILES for 1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane is COC(CN(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)OC.

What is the InChIKey of 1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane?

The InChIKey is ZWPONJBYRXXYQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10F17NO4S/c1-33-4(34-2)3-30(35(31)32)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h4H,3H2,1-2H3,(H,31,32)/p-1.

What are the key properties of 1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane?

1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane has a molecular weight of 586.24 g/mol, XLogP of 4.67, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane is sourced from PubChem (CID 175369304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).