actinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol

C24H37AcF3O4S — CID 22949894

IUPACactinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol
SMILESCCCCCCCCCCCCS(=O)(=O)CCOc1ccc(C/C=C(\O)C(F)(F)F)cc1.[Ac]
InChIInChI=1S/C24H37F3O4S.Ac/c1-2-3-4-5-6-7-8-9-10-11-19-32(29,30)20-18-31-22-15-12-21(13-16-22)14-17-23(28)24(25,26)27;/h12-13,15-17,28H,2-11,14,18-20H2,1H3;/b23-17-;
InChIKeyMMRFPHHYFSVAFK-AHKBEGBGSA-N
MW705.62 g/mol
LogP6.95
Rot. Bonds17

About actinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol

actinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol (PubChem CID 22949894) has the molecular formula C24H37AcF3O4S and a molecular weight of 705.62 g/mol. Its IUPAC name is actinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol.

Molecular Properties

Compound Nameactinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol
PubChem CID22949894
Molecular FormulaC24H37AcF3O4S
Molecular Weight705.62 g/mol
Exact Mass705.26
IUPAC Nameactinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol
SMILESCCCCCCCCCCCCS(=O)(=O)CCOc1ccc(C/C=C(\O)C(F)(F)F)cc1.[Ac]
InChIInChI=1S/C24H37F3O4S.Ac/c1-2-3-4-5-6-7-8-9-10-11-19-32(29,30)20-18-31-22-15-12-21(13-16-22)14-17-23(28)24(25,26)27;/h12-13,15-17,28H,2-11,14,18-20H2,1H3;/b23-17-;
InChIKeyMMRFPHHYFSVAFK-AHKBEGBGSA-N
XLogP6.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.62
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze actinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of actinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol?
The IUPAC name of actinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol (CID 22949894) is actinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol.
What is the SMILES notation for actinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol?
The canonical SMILES for actinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol is CCCCCCCCCCCCS(=O)(=O)CCOc1ccc(C/C=C(\O)C(F)(F)F)cc1.[Ac].
What is the InChIKey of actinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol?
The InChIKey is MMRFPHHYFSVAFK-AHKBEGBGSA-N. The full InChI is InChI=1S/C24H37F3O4S.Ac/c1-2-3-4-5-6-7-8-9-10-11-19-32(29,30)20-18-31-22-15-12-21(13-16-22)14-17-23(28)24(25,26)27;/h12-13,15-17,28H,2-11,14,18-20H2,1H3;/b23-17-;.
What are the key properties of actinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol?
actinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol has a molecular weight of 705.62 g/mol, XLogP of 6.95, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(Z)-4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-ol is sourced from PubChem (CID 22949894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).