disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate

C19H22F6Na2O14S2 — CID 158450895

About disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate

disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 158450895) has the molecular formula C19H22F6Na2O14S2 and a molecular weight of 698.47 g/mol. Its IUPAC name is disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

• Compound Name: disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate
• PubChem CID: 158450895
• Molecular Formula: C19H22F6Na2O14S2
• Molecular Weight: 698.47 g/mol
• Exact Mass: 698.02
• IUPAC Name: disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate
• SMILES: C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C11H14F4O7S.C8H10F2O7S.2Na/c1-4-7(22-8(16)6(2)3)11(14,15)9(17)21-5-10(12,13)23(18,19)20;1-5(2)7(12)16-3-6(11)17-4-8(9,10)18(13,14)15;;/h7H,2,4-5H2,1,3H3,(H,18,19,20);1,3-4H2,2H3,(H,13,14,15);;/q;;2*+1/p-2
• InChIKey: HDYUNSDRPHRUMC-UHFFFAOYSA-L
• XLogP: -5.00
• TPSA: 219.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.47
LogP ≤ 5	-5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate?

The IUPAC name of disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate (CID 158450895) is disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate.

What is the SMILES notation for disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate?

The canonical SMILES for disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate is C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate?

The InChIKey is HDYUNSDRPHRUMC-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H14F4O7S.C8H10F2O7S.2Na/c1-4-7(22-8(16)6(2)3)11(14,15)9(17)21-5-10(12,13)23(18,19)20;1-5(2)7(12)16-3-6(11)17-4-8(9,10)18(13,14)15;;/h7H,2,4-5H2,1,3H3,(H,18,19,20);1,3-4H2,2H3,(H,13,14,15);;/q;;2*+1/p-2.

What are the key properties of disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate?

disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 698.47 g/mol, XLogP of -5.00, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 158450895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).