8,8-difluorooctane-1-sulfonate;dimethylazanium

C10H23F2NO3S — CID 134207248

IUPAC8,8-difluorooctane-1-sulfonate;dimethylazanium
SMILESC[NH2+]C.O=S(=O)([O-])CCCCCCCC(F)F
InChIInChI=1S/C8H16F2O3S.C2H7N/c9-8(10)6-4-2-1-3-5-7-14(11,12)13;1-3-2/h8H,1-7H2,(H,11,12,13);3H,1-2H3
InChIKeyXEERLQADIZKJSM-UHFFFAOYSA-N
MW275.36 g/mol
LogP0.95
Rot. Bonds8

About 8,8-difluorooctane-1-sulfonate;dimethylazanium

8,8-difluorooctane-1-sulfonate;dimethylazanium (PubChem CID 134207248) has the molecular formula C10H23F2NO3S and a molecular weight of 275.36 g/mol. Its IUPAC name is 8,8-difluorooctane-1-sulfonate;dimethylazanium.

Molecular Properties

Compound Name8,8-difluorooctane-1-sulfonate;dimethylazanium
PubChem CID134207248
Molecular FormulaC10H23F2NO3S
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name8,8-difluorooctane-1-sulfonate;dimethylazanium
SMILESC[NH2+]C.O=S(=O)([O-])CCCCCCCC(F)F
InChIInChI=1S/C8H16F2O3S.C2H7N/c9-8(10)6-4-2-1-3-5-7-14(11,12)13;1-3-2/h8H,1-7H2,(H,11,12,13);3H,1-2H3
InChIKeyXEERLQADIZKJSM-UHFFFAOYSA-N
XLogP0.95
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluorobutane-1-sulfonate;dimethylazanium
CID 134206809
azanium 6,6-difluorohexane-1-sulfonate
CID 134207381
dimethylazanium;pentane-1-sulfonate
CID 122481233
lithium 7-methyloctane-1-sulfonate
CID 122481716
sodium 9-methyldecane-1-sulfonate
CID 122480845
undecane-1,11-disulfonate
CID 23618255
cesium hexane-1-sulfonate
CID 141317548
CID 21277428
CID 21277428
silver pentadecane-1-sulfonate
CID 102573896
lithium hexane-1-sulfonate
CID 87141758
silver decane-1-sulfonate
CID 18615614
12,12-difluorododecane-1-sulfonic acid
CID 134206753

Frequently Asked Questions

What is the IUPAC name of 8,8-difluorooctane-1-sulfonate;dimethylazanium?
The IUPAC name of 8,8-difluorooctane-1-sulfonate;dimethylazanium (CID 134207248) is 8,8-difluorooctane-1-sulfonate;dimethylazanium.
What is the SMILES notation for 8,8-difluorooctane-1-sulfonate;dimethylazanium?
The canonical SMILES for 8,8-difluorooctane-1-sulfonate;dimethylazanium is C[NH2+]C.O=S(=O)([O-])CCCCCCCC(F)F.
What is the InChIKey of 8,8-difluorooctane-1-sulfonate;dimethylazanium?
The InChIKey is XEERLQADIZKJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2O3S.C2H7N/c9-8(10)6-4-2-1-3-5-7-14(11,12)13;1-3-2/h8H,1-7H2,(H,11,12,13);3H,1-2H3.
What are the key properties of 8,8-difluorooctane-1-sulfonate;dimethylazanium?
8,8-difluorooctane-1-sulfonate;dimethylazanium has a molecular weight of 275.36 g/mol, XLogP of 0.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluorooctane-1-sulfonate;dimethylazanium is sourced from PubChem (CID 134207248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).