1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium

C8H5F9N2O3S — CID 129073001

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1cnc[nH+]c1
InChIInChI=1S/C4HF9O3S.C4H4N2/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-5-4-6-3-1/h(H,14,15,16);1-4H
InChIKeyFVTJDZRKWPUKGZ-UHFFFAOYSA-N
MW380.19 g/mol
LogP1.85
Rot. Bonds3

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium (PubChem CID 129073001) has the molecular formula C8H5F9N2O3S and a molecular weight of 380.19 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium
PubChem CID129073001
Molecular FormulaC8H5F9N2O3S
Molecular Weight380.19 g/mol
Exact Mass379.99
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1cnc[nH+]c1
InChIInChI=1S/C4HF9O3S.C4H4N2/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-5-4-6-3-1/h(H,14,15,16);1-4H
InChIKeyFVTJDZRKWPUKGZ-UHFFFAOYSA-N
XLogP1.85
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
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 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium (CID 129073001) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1cnc[nH+]c1.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium?
The InChIKey is FVTJDZRKWPUKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O3S.C4H4N2/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-5-4-6-3-1/h(H,14,15,16);1-4H.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium has a molecular weight of 380.19 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium is sourced from PubChem (CID 129073001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).