4,4-difluorobutane-1-sulfonate;dimethylazanium

C6H15F2NO3S — CID 134206809

IUPAC4,4-difluorobutane-1-sulfonate;dimethylazanium
SMILESC[NH2+]C.O=S(=O)([O-])CCCC(F)F
InChIInChI=1S/C4H8F2O3S.C2H7N/c5-4(6)2-1-3-10(7,8)9;1-3-2/h4H,1-3H2,(H,7,8,9);3H,1-2H3
InChIKeyKHUONZQDMQPBNP-UHFFFAOYSA-N
MW219.25 g/mol
LogP-0.61
Rot. Bonds4

About 4,4-difluorobutane-1-sulfonate;dimethylazanium

4,4-difluorobutane-1-sulfonate;dimethylazanium (PubChem CID 134206809) has the molecular formula C6H15F2NO3S and a molecular weight of 219.25 g/mol. Its IUPAC name is 4,4-difluorobutane-1-sulfonate;dimethylazanium.

Molecular Properties

Compound Name4,4-difluorobutane-1-sulfonate;dimethylazanium
PubChem CID134206809
Molecular FormulaC6H15F2NO3S
Molecular Weight219.25 g/mol
Exact Mass219.07
IUPAC Name4,4-difluorobutane-1-sulfonate;dimethylazanium
SMILESC[NH2+]C.O=S(=O)([O-])CCCC(F)F
InChIInChI=1S/C4H8F2O3S.C2H7N/c5-4(6)2-1-3-10(7,8)9;1-3-2/h4H,1-3H2,(H,7,8,9);3H,1-2H3
InChIKeyKHUONZQDMQPBNP-UHFFFAOYSA-N
XLogP-0.61
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8,8-difluorooctane-1-sulfonate;dimethylazanium
CID 134207248
azanium 6,6-difluorohexane-1-sulfonate
CID 134207381
dimethylazanium;pentane-1-sulfonate
CID 122481233
lithium butane-1-sulfonate
CID 23684871
aluminum tris(butane-1-sulfonate)
CID 158588198
cesium 1-fluorobutane-1-sulfonate
CID 141058124
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
silver decane-1-sulfonate
CID 18615614
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
butane-1-sulfonate;trihexyl(tetradecyl)phosphanium
CID 122436788

Frequently Asked Questions

What is the IUPAC name of 4,4-difluorobutane-1-sulfonate;dimethylazanium?
The IUPAC name of 4,4-difluorobutane-1-sulfonate;dimethylazanium (CID 134206809) is 4,4-difluorobutane-1-sulfonate;dimethylazanium.
What is the SMILES notation for 4,4-difluorobutane-1-sulfonate;dimethylazanium?
The canonical SMILES for 4,4-difluorobutane-1-sulfonate;dimethylazanium is C[NH2+]C.O=S(=O)([O-])CCCC(F)F.
What is the InChIKey of 4,4-difluorobutane-1-sulfonate;dimethylazanium?
The InChIKey is KHUONZQDMQPBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F2O3S.C2H7N/c5-4(6)2-1-3-10(7,8)9;1-3-2/h4H,1-3H2,(H,7,8,9);3H,1-2H3.
What are the key properties of 4,4-difluorobutane-1-sulfonate;dimethylazanium?
4,4-difluorobutane-1-sulfonate;dimethylazanium has a molecular weight of 219.25 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobutane-1-sulfonate;dimethylazanium is sourced from PubChem (CID 134206809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).