3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate

C21H11F17O7S2-2 — CID 90933073

About 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate

3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate (PubChem CID 90933073) has the molecular formula C21H11F17O7S2-2 and a molecular weight of 762.41 g/mol. Its IUPAC name is 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate.

Molecular Properties

• Compound Name: 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate
• PubChem CID: 90933073
• Molecular Formula: C21H11F17O7S2-2
• Molecular Weight: 762.41 g/mol
• Exact Mass: 761.97
• IUPAC Name: 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate
• SMILES: Cc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-].O=S(=O)([O-])c1cc(C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)c1
• InChI: InChI=1S/C12H4F14O3S.C9H9F3O4S/c13-7(14,9(17,18)11(21,22)23)4-1-5(3-6(2-4)30(27,28)29)8(15,16)10(19,20)12(24,25)26;1-6-2-3-7(16-5-9(10,11)12)4-8(6)17(13,14)15/h1-3H,(H,27,28,29);2-4H,5H2,1H3,(H,13,14,15)/p-2
• InChIKey: GOWFPYHAHQNEGL-UHFFFAOYSA-L
• XLogP: 7.01
• TPSA: 123.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.41
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate?

The IUPAC name of 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate (CID 90933073) is 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate.

What is the SMILES notation for 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate?

The canonical SMILES for 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate is Cc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-].O=S(=O)([O-])c1cc(C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)c1.

What is the InChIKey of 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate?

The InChIKey is GOWFPYHAHQNEGL-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H4F14O3S.C9H9F3O4S/c13-7(14,9(17,18)11(21,22)23)4-1-5(3-6(2-4)30(27,28)29)8(15,16)10(19,20)12(24,25)26;1-6-2-3-7(16-5-9(10,11)12)4-8(6)17(13,14)15/h1-3H,(H,27,28,29);2-4H,5H2,1H3,(H,13,14,15)/p-2.

What are the key properties of 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate?

3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate has a molecular weight of 762.41 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate is sourced from PubChem (CID 90933073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).