1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate

C8H13F4O4S- — CID 58037006

IUPAC1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCCCCCO
InChIInChI=1S/C8H14F4O4S/c9-7(10,5-3-1-2-4-6-13)8(11,12)17(14,15)16/h13H,1-6H2,(H,14,15,16)/p-1
InChIKeyHAAYJMXDNFKWLW-UHFFFAOYSA-M
MW281.25 g/mol
LogP1.70
Rot. Bonds8

About 1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate

1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate (PubChem CID 58037006) has the molecular formula C8H13F4O4S- and a molecular weight of 281.25 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate
PubChem CID58037006
Molecular FormulaC8H13F4O4S-
Molecular Weight281.25 g/mol
Exact Mass281.05
IUPAC Name1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCCCCCO
InChIInChI=1S/C8H14F4O4S/c9-7(10,5-3-1-2-4-6-13)8(11,12)17(14,15)16/h13H,1-6H2,(H,14,15,16)/p-1
InChIKeyHAAYJMXDNFKWLW-UHFFFAOYSA-M
XLogP1.70
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 51.70
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-8-hydroxyoctane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate (CID 58037006) is 1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)CCCCCCO.
What is the InChIKey of 1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate?
The InChIKey is HAAYJMXDNFKWLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14F4O4S/c9-7(10,5-3-1-2-4-6-13)8(11,12)17(14,15)16/h13H,1-6H2,(H,14,15,16)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate?
1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate has a molecular weight of 281.25 g/mol, XLogP of 1.70, 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-8-hydroxyoctane-1-sulfonate is sourced from PubChem (CID 58037006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).