1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,3,3-tetrafluoropropan-1-ol

C7H5F13O4S — CID 87258937

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,3,3-tetrafluoropropan-1-ol
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCC(F)(F)C(F)F
InChIInChI=1S/C4HF9O3S.C3H4F4O/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4-2(5)3(6,7)1-8/h(H,14,15,16);2,8H,1H2
InChIKeyKJGNKQBSIHRSLI-UHFFFAOYSA-N
MW432.15 g/mol
LogP3.18
Rot. Bonds5

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,3,3-tetrafluoropropan-1-ol

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,3,3-tetrafluoropropan-1-ol (PubChem CID 87258937) has the molecular formula C7H5F13O4S and a molecular weight of 432.15 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,3,3-tetrafluoropropan-1-ol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,3,3-tetrafluoropropan-1-ol
PubChem CID87258937
Molecular FormulaC7H5F13O4S
Molecular Weight432.15 g/mol
Exact Mass431.97
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,3,3-tetrafluoropropan-1-ol
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCC(F)(F)C(F)F
InChIInChI=1S/C4HF9O3S.C3H4F4O/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4-2(5)3(6,7)1-8/h(H,14,15,16);2,8H,1H2
InChIKeyKJGNKQBSIHRSLI-UHFFFAOYSA-N
XLogP3.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.15
LogP ≤ 53.18
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;2,2,3,3-tetrafluoropropan-1-ol?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,3,3-tetrafluoropropan-1-ol (CID 87258937) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,3,3-tetrafluoropropan-1-ol.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,3,3-tetrafluoropropan-1-ol?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,3,3-tetrafluoropropan-1-ol is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCC(F)(F)C(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,3,3-tetrafluoropropan-1-ol?
The InChIKey is KJGNKQBSIHRSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O3S.C3H4F4O/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4-2(5)3(6,7)1-8/h(H,14,15,16);2,8H,1H2.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,3,3-tetrafluoropropan-1-ol?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;2,2,3,3-tetrafluoropropan-1-ol has a molecular weight of 432.15 g/mol, XLogP of 3.18, 5 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;2,2,3,3-tetrafluoropropan-1-ol is sourced from PubChem (CID 87258937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).