1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate

C5H7F4O4S- — CID 58036986

IUPAC1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCCO
InChIInChI=1S/C5H8F4O4S/c6-4(7,2-1-3-10)5(8,9)14(11,12)13/h10H,1-3H2,(H,11,12,13)/p-1
InChIKeyYIAOJXDXNNDCSF-UHFFFAOYSA-M
MW239.17 g/mol
LogP0.53
Rot. Bonds5

About 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate

1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate (PubChem CID 58036986) has the molecular formula C5H7F4O4S- and a molecular weight of 239.17 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate
PubChem CID58036986
Molecular FormulaC5H7F4O4S-
Molecular Weight239.17 g/mol
Exact Mass239.00
IUPAC Name1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCCO
InChIInChI=1S/C5H8F4O4S/c6-4(7,2-1-3-10)5(8,9)14(11,12)13/h10H,1-3H2,(H,11,12,13)/p-1
InChIKeyYIAOJXDXNNDCSF-UHFFFAOYSA-M
XLogP0.53
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-5-hydroxypentane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate (CID 58036986) is 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)CCCO.
What is the InChIKey of 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate?
The InChIKey is YIAOJXDXNNDCSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8F4O4S/c6-4(7,2-1-3-10)5(8,9)14(11,12)13/h10H,1-3H2,(H,11,12,13)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate?
1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate has a molecular weight of 239.17 g/mol, XLogP of 0.53, 5 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-5-hydroxypentane-1-sulfonate is sourced from PubChem (CID 58036986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).