1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine

C12H15F12NO3S — CID 175529053

IUPAC1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCCC(F)(F)F
InChIInChI=1S/C9H8F12O3S.C3H7N/c10-4(2-1-3-5(11,12)13)6(14,15)7(16,17)8(18,19)9(20,21)25(22,23)24;1-2-3-4/h4H,1-3H2,(H,22,23,24);2H,1,3-4H2
InChIKeyJKDLFCKLCLHBHG-UHFFFAOYSA-N
MW481.30 g/mol
LogP4.57
Rot. Bonds9

About 1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine

1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine (PubChem CID 175529053) has the molecular formula C12H15F12NO3S and a molecular weight of 481.30 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine
PubChem CID175529053
Molecular FormulaC12H15F12NO3S
Molecular Weight481.30 g/mol
Exact Mass481.06
IUPAC Name1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCCC(F)(F)F
InChIInChI=1S/C9H8F12O3S.C3H7N/c10-4(2-1-3-5(11,12)13)6(14,15)7(16,17)8(18,19)9(20,21)25(22,23)24;1-2-3-4/h4H,1-3H2,(H,22,23,24);2H,1,3-4H2
InChIKeyJKDLFCKLCLHBHG-UHFFFAOYSA-N
XLogP4.57
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine
CID 175160264
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid
CID 171922704
azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid
CID 175157494
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid
CID 171932052
azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid
CID 175157637
1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine
CID 175165468
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine
CID 175158676
prop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate
CID 175529302
1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid
CID 122480856
N-methylmethanamine;1,1,2,2,3,8,8,8-octafluorooctane-1-sulfonic acid
CID 171922879
N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid
CID 171922644
lithium 1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonate
CID 141492467

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine?
The IUPAC name of 1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine (CID 175529053) is 1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine is C=CCN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCCC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine?
The InChIKey is JKDLFCKLCLHBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F12O3S.C3H7N/c10-4(2-1-3-5(11,12)13)6(14,15)7(16,17)8(18,19)9(20,21)25(22,23)24;1-2-3-4/h4H,1-3H2,(H,22,23,24);2H,1,3-4H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine?
1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine has a molecular weight of 481.30 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine is sourced from PubChem (CID 175529053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).