2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine

C15H21F12NO3S — CID 175160070

IUPAC2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.O=S(=O)(O)CC(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)F
InChIInChI=1S/C12H14F12O3S.C3H7N/c13-2(1-28(25,26)27)3(14)4(15)5(16)6(17)7(18)8(19)9(20)10(21)11(22)12(23)24;1-2-3-4/h2-12H,1H2,(H,25,26,27);2H,1,3-4H2
InChIKeyIZKCEJZEPSFQGB-UHFFFAOYSA-N
MW523.38 g/mol
LogP3.65
Rot. Bonds13

About 2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine

2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine (PubChem CID 175160070) has the molecular formula C15H21F12NO3S and a molecular weight of 523.38 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine.

Molecular Properties

Compound Name2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine
PubChem CID175160070
Molecular FormulaC15H21F12NO3S
Molecular Weight523.38 g/mol
Exact Mass523.11
IUPAC Name2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.O=S(=O)(O)CC(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)F
InChIInChI=1S/C12H14F12O3S.C3H7N/c13-2(1-28(25,26)27)3(14)4(15)5(16)6(17)7(18)8(19)9(20)10(21)11(22)12(23)24;1-2-3-4/h2-12H,1H2,(H,25,26,27);2H,1,3-4H2
InChIKeyIZKCEJZEPSFQGB-UHFFFAOYSA-N
XLogP3.65
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6,7,8,9,10-nonafluorodecane-1-sulfonic acid;prop-2-en-1-amine
CID 175164014
2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonic acid
CID 134206425
2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine
CID 175528961
prop-2-en-1-amine;2,3,11-trifluoroundecane-1-sulfonic acid
CID 175164569
2,3,4,5,6,9-hexafluorononane-1-sulfonic acid
CID 134206325
ethanesulfonic acid;prop-2-en-1-amine
CID 87401120
2,3,4,5,10-pentafluorodecane-1-sulfonic acid
CID 134206413
9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine
CID 175169891
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine
CID 175165530
sodium;hydride;2,3,4,9-tetrafluorononane-1-sulfonic acid
CID 175360951
fluorophosphonic acid;prop-2-en-1-amine
CID 173413969
2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium
CID 134207072

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine?
The IUPAC name of 2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine (CID 175160070) is 2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine.
What is the SMILES notation for 2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine?
The canonical SMILES for 2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine is C=CCN.O=S(=O)(O)CC(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)F.
What is the InChIKey of 2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine?
The InChIKey is IZKCEJZEPSFQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F12O3S.C3H7N/c13-2(1-28(25,26)27)3(14)4(15)5(16)6(17)7(18)8(19)9(20)10(21)11(22)12(23)24;1-2-3-4/h2-12H,1H2,(H,25,26,27);2H,1,3-4H2.
What are the key properties of 2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine?
2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine has a molecular weight of 523.38 g/mol, XLogP of 3.65, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine is sourced from PubChem (CID 175160070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).