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

C13H12F17NO3S — CID 175158676

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C10H5F17O3S.C3H7N/c11-3(12,1-2-4(13,14)15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)31(28,29)30;1-2-3-4/h1-2H2,(H,28,29,30);2H,1,3-4H2
InChIKeyJPVFIWJXABSAMV-UHFFFAOYSA-N
MW585.28 g/mol
LogP5.75
Rot. Bonds10

About 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

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 (PubChem CID 175158676) has the molecular formula C13H12F17NO3S and a molecular weight of 585.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine
PubChem CID175158676
Molecular FormulaC13H12F17NO3S
Molecular Weight585.28 g/mol
Exact Mass585.03
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C10H5F17O3S.C3H7N/c11-3(12,1-2-4(13,14)15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)31(28,29)30;1-2-3-4/h1-2H2,(H,28,29,30);2H,1,3-4H2
InChIKeyJPVFIWJXABSAMV-UHFFFAOYSA-N
XLogP5.75
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.28
LogP ≤ 55.75
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

1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine
CID 175165468
1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine
CID 175529053
azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecane-1-sulfonic acid
CID 175161760
pyridine;1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonic acid
CID 171922755
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine
CID 171922733
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,12,12,12-henicosafluorododecane-1-sulfonic acid;pyridine
CID 171922781
azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid
CID 175159561
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;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid
CID 171927807
1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine
CID 171930591
azane;1,1,2,2,3,3,4,4,6,6,6-undecafluorohexane-1-sulfonic acid
CID 175529601
pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid
CID 171922635

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is JPVFIWJXABSAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F17O3S.C3H7N/c11-3(12,1-2-4(13,14)15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)31(28,29)30;1-2-3-4/h1-2H2,(H,28,29,30);2H,1,3-4H2.
What are the key properties of 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?
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 has a molecular weight of 585.28 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine is sourced from PubChem (CID 175158676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).