1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid

C17H28F4O5S — CID 89393659

IUPAC1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid
SMILESCC1C(C)C(C)C(C)(C(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)O)C1C
InChIInChI=1S/C17H28F4O5S/c1-10-11(2)13(4)15(5,12(10)3)14(22)26-9-7-6-8-16(18,19)17(20,21)27(23,24)25/h10-13H,6-9H2,1-5H3,(H,23,24,25)
InChIKeySZZAINDTISDINM-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.38
Rot. Bonds8

About 1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid

1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid (PubChem CID 89393659) has the molecular formula C17H28F4O5S and a molecular weight of 420.47 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid
PubChem CID89393659
Molecular FormulaC17H28F4O5S
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid
SMILESCC1C(C)C(C)C(C)(C(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)O)C1C
InChIInChI=1S/C17H28F4O5S/c1-10-11(2)13(4)15(5,12(10)3)14(22)26-9-7-6-8-16(18,19)17(20,21)27(23,24)25/h10-13H,6-9H2,1-5H3,(H,23,24,25)
InChIKeySZZAINDTISDINM-UHFFFAOYSA-N
XLogP4.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid (CID 89393659) is 1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid is CC1C(C)C(C)C(C)(C(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)O)C1C.
What is the InChIKey of 1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid?
The InChIKey is SZZAINDTISDINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F4O5S/c1-10-11(2)13(4)15(5,12(10)3)14(22)26-9-7-6-8-16(18,19)17(20,21)27(23,24)25/h10-13H,6-9H2,1-5H3,(H,23,24,25).
What are the key properties of 1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid?
1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid has a molecular weight of 420.47 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid is sourced from PubChem (CID 89393659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).