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

C4H4F9NO3S — CID 118987127

IUPACazane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.H3N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h(H,14,15,16);1H3
InChIKeySQTGBVURPMTXBT-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.46
Rot. Bonds3

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

azane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 118987127) has the molecular formula C4H4F9NO3S and a molecular weight of 317.13 g/mol. Its IUPAC name is azane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Nameazane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID118987127
Molecular FormulaC4H4F9NO3S
Molecular Weight317.13 g/mol
Exact Mass316.98
IUPAC Nameazane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.H3N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h(H,14,15,16);1H3
InChIKeySQTGBVURPMTXBT-UHFFFAOYSA-N
XLogP2.46
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.46
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 azane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of azane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 118987127) is azane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for azane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for azane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is N.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of azane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is SQTGBVURPMTXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O3S.H3N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h(H,14,15,16);1H3.
What are the key properties of azane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
azane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 317.13 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 118987127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).