N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid

C12H15F14NO3S — CID 171922704

IUPACN-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid
SMILESCNC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCCC(F)(F)F
InChIInChI=1S/C10H8F14O3S.C2H7N/c11-4(2-1-3-5(12,13)14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)28(25,26)27;1-3-2/h4H,1-3H2,(H,25,26,27);3H,1-2H3
InChIKeyQYSJMMBFESTDHY-UHFFFAOYSA-N
MW519.30 g/mol
LogP4.91
Rot. Bonds9

About N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid

N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid (PubChem CID 171922704) has the molecular formula C12H15F14NO3S and a molecular weight of 519.30 g/mol. Its IUPAC name is N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid.

Molecular Properties

Compound NameN-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid
PubChem CID171922704
Molecular FormulaC12H15F14NO3S
Molecular Weight519.30 g/mol
Exact Mass519.05
IUPAC NameN-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid
SMILESCNC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCCC(F)(F)F
InChIInChI=1S/C10H8F14O3S.C2H7N/c11-4(2-1-3-5(12,13)14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)28(25,26)27;1-3-2/h4H,1-3H2,(H,25,26,27);3H,1-2H3
InChIKeyQYSJMMBFESTDHY-UHFFFAOYSA-N
XLogP4.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.30
LogP ≤ 54.91
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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Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid?
The IUPAC name of N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid (CID 171922704) is N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid.
What is the SMILES notation for N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid?
The canonical SMILES for N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid is CNC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCCC(F)(F)F.
What is the InChIKey of N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid?
The InChIKey is QYSJMMBFESTDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F14O3S.C2H7N/c11-4(2-1-3-5(12,13)14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)28(25,26)27;1-3-2/h4H,1-3H2,(H,25,26,27);3H,1-2H3.
What are the key properties of N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid?
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid has a molecular weight of 519.30 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid is sourced from PubChem (CID 171922704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).