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

C6H10F7NO3S — CID 175157246

IUPAC1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
SMILESCNC.O=S(=O)(O)C(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C4H3F7O3S.C2H7N/c5-2(6,1-3(7,8)9)4(10,11)15(12,13)14;1-3-2/h1H2,(H,12,13,14);3H,1-2H3
InChIKeyKHXZVLUQTBQAKR-UHFFFAOYSA-N
MW309.20 g/mol
LogP1.89
Rot. Bonds3

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

1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine (PubChem CID 175157246) has the molecular formula C6H10F7NO3S and a molecular weight of 309.20 g/mol. Its IUPAC name is 1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine.

Molecular Properties

Compound Name1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
PubChem CID175157246
Molecular FormulaC6H10F7NO3S
Molecular Weight309.20 g/mol
Exact Mass309.03
IUPAC Name1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
SMILESCNC.O=S(=O)(O)C(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C4H3F7O3S.C2H7N/c5-2(6,1-3(7,8)9)4(10,11)15(12,13)14;1-3-2/h1H2,(H,12,13,14);3H,1-2H3
InChIKeyKHXZVLUQTBQAKR-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
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'}

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Related Compounds

azane;1,1,2,2,3,3,4,4,6,6,6-undecafluorohexane-1-sulfonic acid
CID 175529601
1,1,2,2,10,10,10-heptafluorodecane-1-sulfonic acid;N-methylmethanamine
CID 171922810
tetraethylazanium;1,1,2,2,3,3,4,4,6,6,6-undecafluorohexane-1-sulfonic acid
CID 175158565
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid
CID 171927807
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
N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid
CID 171929245
lithium;hydride;1,1,2,2,2-pentafluoroethanesulfonic acid
CID 173036129
2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
CID 171922793
1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid
CID 154473592
N-methylmethanamine;1,1,2,2,3,8,8,8-octafluorooctane-1-sulfonic acid
CID 171922879
1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid
CID 87451250
N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid
CID 171922644

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine?
The IUPAC name of 1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine (CID 175157246) is 1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine.
What is the SMILES notation for 1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine?
The canonical SMILES for 1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine is CNC.O=S(=O)(O)C(F)(F)C(F)(F)CC(F)(F)F.
What is the InChIKey of 1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine?
The InChIKey is KHXZVLUQTBQAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F7O3S.C2H7N/c5-2(6,1-3(7,8)9)4(10,11)15(12,13)14;1-3-2/h1H2,(H,12,13,14);3H,1-2H3.
What are the key properties of 1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine?
1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine has a molecular weight of 309.20 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine is sourced from PubChem (CID 175157246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).