1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol

C6H4F12O4S — CID 87242978

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCC(F)(F)F
InChIInChI=1S/C4HF9O3S.C2H3F3O/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;3-2(4,5)1-6/h(H,14,15,16);6H,1H2
InChIKeyYMAVSCKSOTWMBJ-UHFFFAOYSA-N
MW400.14 g/mol
LogP2.84
Rot. Bonds3

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol (PubChem CID 87242978) has the molecular formula C6H4F12O4S and a molecular weight of 400.14 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol
PubChem CID87242978
Molecular FormulaC6H4F12O4S
Molecular Weight400.14 g/mol
Exact Mass399.96
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCC(F)(F)F
InChIInChI=1S/C4HF9O3S.C2H3F3O/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;3-2(4,5)1-6/h(H,14,15,16);6H,1H2
InChIKeyYMAVSCKSOTWMBJ-UHFFFAOYSA-N
XLogP2.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.14
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol (CID 87242978) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol?
The InChIKey is YMAVSCKSOTWMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O3S.C2H3F3O/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;3-2(4,5)1-6/h(H,14,15,16);6H,1H2.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol has a molecular weight of 400.14 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol is sourced from PubChem (CID 87242978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).