1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate

C6H9F4O4S- — CID 58036988

IUPAC1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCCCO
InChIInChI=1S/C6H10F4O4S/c7-5(8,3-1-2-4-11)6(9,10)15(12,13)14/h11H,1-4H2,(H,12,13,14)/p-1
InChIKeyRRKUROUSNZOQSN-UHFFFAOYSA-M
MW253.19 g/mol
LogP0.92
Rot. Bonds6

About 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate

1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate (PubChem CID 58036988) has the molecular formula C6H9F4O4S- and a molecular weight of 253.19 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate
PubChem CID58036988
Molecular FormulaC6H9F4O4S-
Molecular Weight253.19 g/mol
Exact Mass253.02
IUPAC Name1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCCCO
InChIInChI=1S/C6H10F4O4S/c7-5(8,3-1-2-4-11)6(9,10)15(12,13)14/h11H,1-4H2,(H,12,13,14)/p-1
InChIKeyRRKUROUSNZOQSN-UHFFFAOYSA-M
XLogP0.92
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 50.92
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-hydroxyhexane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate (CID 58036988) is 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)CCCCO.
What is the InChIKey of 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate?
The InChIKey is RRKUROUSNZOQSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10F4O4S/c7-5(8,3-1-2-4-11)6(9,10)15(12,13)14/h11H,1-4H2,(H,12,13,14)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate?
1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate has a molecular weight of 253.19 g/mol, XLogP of 0.92, 6 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-hydroxyhexane-1-sulfonate is sourced from PubChem (CID 58036988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).