2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine

C6H10F7NO3S — CID 171922793

IUPAC2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
SMILESCNC.O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H3F7O3S.C2H7N/c5-2(6,1-15(12,13)14)3(7,8)4(9,10)11;1-3-2/h1H2,(H,12,13,14);3H,1-2H3
InChIKeyWHKWUXOQHBZYOW-UHFFFAOYSA-N
MW309.20 g/mol
LogP1.54
Rot. Bonds3

About 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine

2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine (PubChem CID 171922793) has the molecular formula C6H10F7NO3S and a molecular weight of 309.20 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
PubChem CID171922793
Molecular FormulaC6H10F7NO3S
Molecular Weight309.20 g/mol
Exact Mass309.03
IUPAC Name2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
SMILESCNC.O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H3F7O3S.C2H7N/c5-2(6,1-15(12,13)14)3(7,8)4(9,10)11;1-3-2/h1H2,(H,12,13,14);3H,1-2H3
InChIKeyWHKWUXOQHBZYOW-UHFFFAOYSA-N
XLogP1.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 51.54
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 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine 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

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid
CID 18945752
benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid)
CID 87329471
1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane
CID 166085431
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine
CID 171930025
N-methylmethanamine;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-sulfonic acid
CID 171930141
ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 150640149
ethane-1,1-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid)
CID 87329595
2,2,2-trifluoroethanesulfonic acid;hydrochloride
CID 88652100
N-methylmethanamine;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-pentacosafluorododecyl hydrogen sulfate
CID 175164500
ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
CID 87127947
1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
CID 175157246
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine (CID 171922793) is 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine is CNC.O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine?
The InChIKey is WHKWUXOQHBZYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F7O3S.C2H7N/c5-2(6,1-15(12,13)14)3(7,8)4(9,10)11;1-3-2/h1H2,(H,12,13,14);3H,1-2H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine?
2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine has a molecular weight of 309.20 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine is sourced from PubChem (CID 171922793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).