2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine

C12H21F6NO3S — CID 175528961

IUPAC2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.O=S(=O)(O)CC(F)C(F)C(F)C(F)C(F)CCCF
InChIInChI=1S/C9H14F6O3S.C3H7N/c10-3-1-2-5(11)7(13)9(15)8(14)6(12)4-19(16,17)18;1-2-3-4/h5-9H,1-4H2,(H,16,17,18);2H,1,3-4H2
InChIKeyQXKLIUQGWGTSTH-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.45
Rot. Bonds10

About 2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine

2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine (PubChem CID 175528961) has the molecular formula C12H21F6NO3S and a molecular weight of 373.36 g/mol. Its IUPAC name is 2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine.

Molecular Properties

Compound Name2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine
PubChem CID175528961
Molecular FormulaC12H21F6NO3S
Molecular Weight373.36 g/mol
Exact Mass373.11
IUPAC Name2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.O=S(=O)(O)CC(F)C(F)C(F)C(F)C(F)CCCF
InChIInChI=1S/C9H14F6O3S.C3H7N/c10-3-1-2-5(11)7(13)9(15)8(14)6(12)4-19(16,17)18;1-2-3-4/h5-9H,1-4H2,(H,16,17,18);2H,1,3-4H2
InChIKeyQXKLIUQGWGTSTH-UHFFFAOYSA-N
XLogP2.45
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.45
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

2,3,4,5,6,9-hexafluorononane-1-sulfonic acid
CID 134206325
2,3,4,5,6,7,8,9,10-nonafluorodecane-1-sulfonic acid;prop-2-en-1-amine
CID 175164014
2,3,4,5,6,7,8,9,10,11,12,12-dodecafluorododecane-1-sulfonic acid;prop-2-en-1-amine
CID 175160070
prop-2-en-1-amine;2,3,11-trifluoroundecane-1-sulfonic acid
CID 175164569
2,3,4,5,10-pentafluorodecane-1-sulfonic acid
CID 134206413
sodium;hydride;2,3,4,9-tetrafluorononane-1-sulfonic acid
CID 175360951
azane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate
CID 175529513
2,3,11-trifluoroundecane-1-sulfonic acid
CID 134206558
2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonic acid
CID 134206425
2,3,4,5,6,9-hexafluorononyl prop-2-enoate
CID 174535597
9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine
CID 175169891
2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium
CID 134206846

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine?
The IUPAC name of 2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine (CID 175528961) is 2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine.
What is the SMILES notation for 2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine?
The canonical SMILES for 2,3,4,5,6,9-hexafluorononane-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)CCCF.
What is the InChIKey of 2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine?
The InChIKey is QXKLIUQGWGTSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O3S.C3H7N/c10-3-1-2-5(11)7(13)9(15)8(14)6(12)4-19(16,17)18;1-2-3-4/h5-9H,1-4H2,(H,16,17,18);2H,1,3-4H2.
What are the key properties of 2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine?
2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine has a molecular weight of 373.36 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine is sourced from PubChem (CID 175528961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).