1,1,2,2,3,3-hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid

C22H30F6O8S2 — CID 90336540

About 1,1,2,2,3,3-hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 90336540) has the molecular formula C22H30F6O8S2 and a molecular weight of 600.60 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid
• PubChem CID: 90336540
• Molecular Formula: C22H30F6O8S2
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.13
• IUPAC Name: 1,1,2,2,3,3-hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid
• SMILES: CCC(C)(CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H30F6O8S2/c1-7-19(6,17(29)35-18(3,4)5)13-12-14(2)15-8-10-16(11-9-15)36-38(33,34)22(27,28)20(23,24)21(25,26)37(30,31)32/h8-11,14H,7,12-13H2,1-6H3,(H,30,31,32)
• InChIKey: HQTPOPASMOOTCM-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 124.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.60
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid?

The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid (CID 90336540) is 1,1,2,2,3,3-hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid.

What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid?

The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid is CCC(C)(CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid?

The InChIKey is HQTPOPASMOOTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F6O8S2/c1-7-19(6,17(29)35-18(3,4)5)13-12-14(2)15-8-10-16(11-9-15)36-38(33,34)22(27,28)20(23,24)21(25,26)37(30,31)32/h8-11,14H,7,12-13H2,1-6H3,(H,30,31,32).

What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid?

1,1,2,2,3,3-hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 600.60 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3-hexafluoro-3-[4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]heptan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 90336540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).