azane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate

C14H25F6NO3S — CID 175529513

IUPACazane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate
SMILESC=CCOS(=O)(=O)CC(F)C(F)C(F)C(F)C(F)CCCCCF.N
InChIInChI=1S/C14H22F6O3S.H3N/c1-2-8-23-24(21,22)9-11(17)13(19)14(20)12(18)10(16)6-4-3-5-7-15;/h2,10-14H,1,3-9H2;1H3
InChIKeySMUANTLVCLXPGT-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.90
Rot. Bonds14

About azane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate

azane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate (PubChem CID 175529513) has the molecular formula C14H25F6NO3S and a molecular weight of 401.41 g/mol. Its IUPAC name is azane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate.

Molecular Properties

Compound Nameazane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate
PubChem CID175529513
Molecular FormulaC14H25F6NO3S
Molecular Weight401.41 g/mol
Exact Mass401.15
IUPAC Nameazane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate
SMILESC=CCOS(=O)(=O)CC(F)C(F)C(F)C(F)C(F)CCCCCF.N
InChIInChI=1S/C14H22F6O3S.H3N/c1-2-8-23-24(21,22)9-11(17)13(19)14(20)12(18)10(16)6-4-3-5-7-15;/h2,10-14H,1,3-9H2;1H3
InChIKeySMUANTLVCLXPGT-UHFFFAOYSA-N
XLogP3.90
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,10-pentafluorodecane-1-sulfonic acid
CID 134206413
2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine
CID 175528961
potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate
CID 134206749
sodium 2,3,4,5,9-pentafluorononane-1-sulfonate
CID 134206972
potassium 2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134207060
2,3,4,5,6,9-hexafluorononane-1-sulfonic acid
CID 134206325
sodium;hydride;2,3,4,9-tetrafluorononane-1-sulfonic acid
CID 175360951
1,2,3,4,5,6,7,8,16-nonafluorohexadecan-1-ol;prop-2-enoic acid
CID 175292970
prop-2-en-1-amine;2,3,11-trifluoroundecane-1-sulfonic acid
CID 175164569
tetraethylazanium;2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134206650
1,2,3,4,5,10-hexafluorodecan-1-ol
CID 166745270
azane;1,10,11-trifluorodotriacontane-12-sulfonic acid
CID 175161770

Frequently Asked Questions

What is the IUPAC name of azane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate?
The IUPAC name of azane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate (CID 175529513) is azane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate.
What is the SMILES notation for azane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate?
The canonical SMILES for azane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate is C=CCOS(=O)(=O)CC(F)C(F)C(F)C(F)C(F)CCCCCF.N.
What is the InChIKey of azane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate?
The InChIKey is SMUANTLVCLXPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F6O3S.H3N/c1-2-8-23-24(21,22)9-11(17)13(19)14(20)12(18)10(16)6-4-3-5-7-15;/h2,10-14H,1,3-9H2;1H3.
What are the key properties of azane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate?
azane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate has a molecular weight of 401.41 g/mol, XLogP of 3.90, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;prop-2-enyl 2,3,4,5,6,11-hexafluoroundecane-1-sulfonate is sourced from PubChem (CID 175529513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).