butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C8H12F9NO3S — CID 171926358

IUPACbutan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCCCCN.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
LogP3.05
Rot. Bonds5

About butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 171926358) has the molecular formula C8H12F9NO3S and a molecular weight of 373.24 g/mol. Its IUPAC name is butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Namebutan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID171926358
Molecular FormulaC8H12F9NO3S
Molecular Weight373.24 g/mol
Exact Mass373.04
IUPAC Namebutan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCCCCN.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
XLogP3.05
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.05
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'}

Analyze butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Hexylperfluorobutanesulfonamide
CID 85868528
N-Butyl-perfluorobutanesulfonamide
CID 86068657
Propyl perfluorohexane sulfonamide
CID 19931112
N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide
CID 19931111
1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-propylpentane-1-sulfonamide
CID 19931113
N-propylperfluorobutanesulfonamide
CID 22169334
Butan-1-amine;trifluoromethanesulfonic acid
CID 71816272
Butylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87079515
2-(Butylsulfamoyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 88487579
1,1,2,2,2-pentafluoro-N-propylethanesulfonamide
CID 88559709
1,1,2,2,3,3,3-heptafluoro-N-propylpropane-1-sulfonamide
CID 88559952
3-(Ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 89093761

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 171926358) is butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is CCCCN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
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 butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 373.24 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 171926358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).