dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate

C9H20F3NO3S — CID 134206582

IUPACdimethylazanium;7,7,7-trifluoroheptane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])CCCCCCC(F)(F)F
InChIInChI=1S/C7H13F3O3S.C2H7N/c8-7(9,10)5-3-1-2-4-6-14(11,12)13;1-3-2/h1-6H2,(H,11,12,13);3H,1-2H3
InChIKeyNEKWDRVOXAKSKD-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.85
Rot. Bonds6

About dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate

dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate (PubChem CID 134206582) has the molecular formula C9H20F3NO3S and a molecular weight of 279.32 g/mol. Its IUPAC name is dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate.

Molecular Properties

Compound Namedimethylazanium;7,7,7-trifluoroheptane-1-sulfonate
PubChem CID134206582
Molecular FormulaC9H20F3NO3S
Molecular Weight279.32 g/mol
Exact Mass279.11
IUPAC Namedimethylazanium;7,7,7-trifluoroheptane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])CCCCCCC(F)(F)F
InChIInChI=1S/C7H13F3O3S.C2H7N/c8-7(9,10)5-3-1-2-4-6-14(11,12)13;1-3-2/h1-6H2,(H,11,12,13);3H,1-2H3
InChIKeyNEKWDRVOXAKSKD-UHFFFAOYSA-N
XLogP0.85
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.85
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

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CID 122480804
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane-1-sulfonate
CID 122480950
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate
CID 122481235
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CID 122481283
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 122481286
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonate
CID 122481752
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 122481790
Dimethylazanium;8,8,8-trifluorooctane-1-sulfonate
CID 134206296
5,5-Difluoropentane-1-sulfonate;dimethylazanium
CID 134206531
Dimethylazanium;10,10,10-trifluorodecane-1-sulfonate
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Frequently Asked Questions

What is the IUPAC name of dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate?
The IUPAC name of dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate (CID 134206582) is dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate.
What is the SMILES notation for dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate?
The canonical SMILES for dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate is C[NH2+]C.O=S(=O)([O-])CCCCCCC(F)(F)F.
What is the InChIKey of dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate?
The InChIKey is NEKWDRVOXAKSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S.C2H7N/c8-7(9,10)5-3-1-2-4-6-14(11,12)13;1-3-2/h1-6H2,(H,11,12,13);3H,1-2H3.
What are the key properties of dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate?
dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate has a molecular weight of 279.32 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate is sourced from PubChem (CID 134206582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).