N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

C17H21F17NO5PS — CID 3085472

About N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide (PubChem CID 3085472) has the molecular formula C17H21F17NO5PS and a molecular weight of 705.36 g/mol. Its IUPAC name is N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide.

Molecular Properties

• Compound Name: N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
• PubChem CID: 3085472
• Molecular Formula: C17H21F17NO5PS
• Molecular Weight: 705.36 g/mol
• Exact Mass: 705.06
• IUPAC Name: N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
• SMILES: CCOP(=O)(CCCN(CC)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)OCC
• InChI: InChI=1S/C17H21F17NO5PS/c1-4-35(8-7-9-41(36,39-5-2)40-6-3)42(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h4-9H2,1-3H3
• InChIKey: CGWCDHWSHVIYSL-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.36
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?

The IUPAC name of N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide (CID 3085472) is N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide.

What is the SMILES notation for N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?

The canonical SMILES for N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide is CCOP(=O)(CCCN(CC)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)OCC.

What is the InChIKey of N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?

The InChIKey is CGWCDHWSHVIYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F17NO5PS/c1-4-35(8-7-9-41(36,39-5-2)40-6-3)42(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h4-9H2,1-3H3.

What are the key properties of N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?

N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide has a molecular weight of 705.36 g/mol, XLogP of 7.26, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide is sourced from PubChem (CID 3085472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).