7,7-difluoroheptane-1-sulfonate;dimethylazanium

C9H21F2NO3S — CID 134207542

IUPAC7,7-difluoroheptane-1-sulfonate;dimethylazanium
SMILESC[NH2+]C.O=S(=O)([O-])CCCCCCC(F)F
InChIInChI=1S/C7H14F2O3S.C2H7N/c8-7(9)5-3-1-2-4-6-13(10,11)12;1-3-2/h7H,1-6H2,(H,10,11,12);3H,1-2H3
InChIKeyUAYWHODHHAHCNK-UHFFFAOYSA-N
MW261.33 g/mol
LogP0.56
Rot. Bonds7

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

7,7-difluoroheptane-1-sulfonate;dimethylazanium (PubChem CID 134207542) has the molecular formula C9H21F2NO3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 7,7-difluoroheptane-1-sulfonate;dimethylazanium.

Molecular Properties

Compound Name7,7-difluoroheptane-1-sulfonate;dimethylazanium
PubChem CID134207542
Molecular FormulaC9H21F2NO3S
Molecular Weight261.33 g/mol
Exact Mass261.12
IUPAC Name7,7-difluoroheptane-1-sulfonate;dimethylazanium
SMILESC[NH2+]C.O=S(=O)([O-])CCCCCCC(F)F
InChIInChI=1S/C7H14F2O3S.C2H7N/c8-7(9)5-3-1-2-4-6-13(10,11)12;1-3-2/h7H,1-6H2,(H,10,11,12);3H,1-2H3
InChIKeyUAYWHODHHAHCNK-UHFFFAOYSA-N
XLogP0.56
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.56
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'}

Analyze 7,7-difluoroheptane-1-sulfonate;dimethylazanium 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-methyl fluoroctane sulfonamide
CID 129829200
Dimethylammonium dodecyl sulfonate
CID 122481660
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate
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
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate
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;7,7,7-trifluoroheptane-1-sulfonate
CID 134206582

Frequently Asked Questions

What is the IUPAC name of 7,7-difluoroheptane-1-sulfonate;dimethylazanium?
The IUPAC name of 7,7-difluoroheptane-1-sulfonate;dimethylazanium (CID 134207542) is 7,7-difluoroheptane-1-sulfonate;dimethylazanium.
What is the SMILES notation for 7,7-difluoroheptane-1-sulfonate;dimethylazanium?
The canonical SMILES for 7,7-difluoroheptane-1-sulfonate;dimethylazanium is C[NH2+]C.O=S(=O)([O-])CCCCCCC(F)F.
What is the InChIKey of 7,7-difluoroheptane-1-sulfonate;dimethylazanium?
The InChIKey is UAYWHODHHAHCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F2O3S.C2H7N/c8-7(9)5-3-1-2-4-6-13(10,11)12;1-3-2/h7H,1-6H2,(H,10,11,12);3H,1-2H3.
What are the key properties of 7,7-difluoroheptane-1-sulfonate;dimethylazanium?
7,7-difluoroheptane-1-sulfonate;dimethylazanium has a molecular weight of 261.33 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoroheptane-1-sulfonate;dimethylazanium is sourced from PubChem (CID 134207542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).