prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate

C14H25F3O3S — CID 175529510

IUPACprop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate
SMILESC=CCOS(=O)(=O)CCCCCCCCCCC(F)(F)F
InChIInChI=1S/C14H25F3O3S/c1-2-12-20-21(18,19)13-10-8-6-4-3-5-7-9-11-14(15,16)17/h2H,1,3-13H2
InChIKeyATPABSUEMQBOPM-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.59
Rot. Bonds13

About prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate

prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate (PubChem CID 175529510) has the molecular formula C14H25F3O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate.

Molecular Properties

Compound Nameprop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate
PubChem CID175529510
Molecular FormulaC14H25F3O3S
Molecular Weight330.41 g/mol
Exact Mass330.15
IUPAC Nameprop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate
SMILESC=CCOS(=O)(=O)CCCCCCCCCCC(F)(F)F
InChIInChI=1S/C14H25F3O3S/c1-2-12-20-21(18,19)13-10-8-6-4-3-5-7-9-11-14(15,16)17/h2H,1,3-13H2
InChIKeyATPABSUEMQBOPM-UHFFFAOYSA-N
XLogP4.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate?
The IUPAC name of prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate (CID 175529510) is prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate.
What is the SMILES notation for prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate?
The canonical SMILES for prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate is C=CCOS(=O)(=O)CCCCCCCCCCC(F)(F)F.
What is the InChIKey of prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate?
The InChIKey is ATPABSUEMQBOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O3S/c1-2-12-20-21(18,19)13-10-8-6-4-3-5-7-9-11-14(15,16)17/h2H,1,3-13H2.
What are the key properties of prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate?
prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate has a molecular weight of 330.41 g/mol, XLogP of 4.59, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate is sourced from PubChem (CID 175529510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).