azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid

C12H17F12NO3S — CID 175157494

IUPACazane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid
SMILESN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCCCCCC(F)(F)F
InChIInChI=1S/C12H14F12O3S.H3N/c13-7(5-3-1-2-4-6-8(14,15)16)9(17,18)10(19,20)11(21,22)12(23,24)28(25,26)27;/h7H,1-6H2,(H,25,26,27);1H3
InChIKeyGMVFGJCAKBKFCA-UHFFFAOYSA-N
MW483.32 g/mol
LogP5.78
Rot. Bonds11

About azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid

azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid (PubChem CID 175157494) has the molecular formula C12H17F12NO3S and a molecular weight of 483.32 g/mol. Its IUPAC name is azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid.

Molecular Properties

Compound Nameazane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid
PubChem CID175157494
Molecular FormulaC12H17F12NO3S
Molecular Weight483.32 g/mol
Exact Mass483.07
IUPAC Nameazane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid
SMILESN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCCCCCC(F)(F)F
InChIInChI=1S/C12H14F12O3S.H3N/c13-7(5-3-1-2-4-6-8(14,15)16)9(17,18)10(19,20)11(21,22)12(23,24)28(25,26)27;/h7H,1-6H2,(H,25,26,27);1H3
InChIKeyGMVFGJCAKBKFCA-UHFFFAOYSA-N
XLogP5.78
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.32
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid
CID 171932052
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;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid
CID 175157637
lithium 1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonate
CID 141492467
N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid
CID 171922644
1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine
CID 175529053
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
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid
CID 122480783
1,1,2,2,3,3,4-heptafluorononane-1-sulfonic acid
CID 122480823
azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid
CID 175159561

Frequently Asked Questions

What is the IUPAC name of azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid?
The IUPAC name of azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid (CID 175157494) is azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid.
What is the SMILES notation for azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid?
The canonical SMILES for azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid is N.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCCCCCC(F)(F)F.
What is the InChIKey of azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid?
The InChIKey is GMVFGJCAKBKFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F12O3S.H3N/c13-7(5-3-1-2-4-6-8(14,15)16)9(17,18)10(19,20)11(21,22)12(23,24)28(25,26)27;/h7H,1-6H2,(H,25,26,27);1H3.
What are the key properties of azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid?
azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid has a molecular weight of 483.32 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid is sourced from PubChem (CID 175157494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).