butylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C8H12F9NO3S — CID 87079515

IUPACbutylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCC[NH3+].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.C4H11N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-3-4-5/h(H,14,15,16);2-5H2,1H3
InChIKeyADJAILZSZUTRJS-UHFFFAOYSA-N
MW373.24 g/mol
LogP1.99
Rot. Bonds5

About butylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

butylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87079515) has the molecular formula C8H12F9NO3S and a molecular weight of 373.24 g/mol. Its IUPAC name is butylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namebutylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87079515
Molecular FormulaC8H12F9NO3S
Molecular Weight373.24 g/mol
Exact Mass373.04
IUPAC Namebutylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCC[NH3+].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.C4H11N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-3-4-5/h(H,14,15,16);2-5H2,1H3
InChIKeyADJAILZSZUTRJS-UHFFFAOYSA-N
XLogP1.99
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
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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Related Compounds

N-ethyl perfluorobutanesulfonamide
CID 14661392
N-Ethyl perfluorohexylsulfonamide
CID 14661393
N-Ethyl perfluoropentane sulfonamide
CID 19931110
N-Propyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 14512906
N-Butylperfluorooctane-1-sulfonamide
CID 22149415
N-Hexylperfluorobutanesulfonamide
CID 85868528
N-Butyl-perfluorobutanesulfonamide
CID 86068657
N-Hexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 22352711
N-Butyl-1,1,1-trifluoromethanesulfonamide
CID 20566739
Propyl perfluorohexane sulfonamide
CID 19931112
N-Ethylperfluoroethanesulfonamide
CID 44717412
N-ethyl perfluoropropane sulfonamide
CID 129294817

Frequently Asked Questions

What is the IUPAC name of butylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of butylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87079515) is butylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for butylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for butylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCC[NH3+].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is ADJAILZSZUTRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O3S.C4H11N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-3-4-5/h(H,14,15,16);2-5H2,1H3.
What are the key properties of butylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
butylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 373.24 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87079515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).