actinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol

C27H25AcCl2F3O5S — CID 22949889

IUPACactinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol
SMILESO=S(=O)(CCOc1ccc(C/C=C(\O)C(F)(F)F)cc1)CCOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.[Ac]
InChIInChI=1S/C27H25Cl2F3O5S.Ac/c28-22-8-4-20(5-9-22)26(21-6-10-23(29)11-7-21)37-16-18-38(34,35)17-15-36-24-12-1-19(2-13-24)3-14-25(33)27(30,31)32;/h1-2,4-14,26,33H,3,15-18H2;/b25-14-;
InChIKeyCEEGCFWHJHRLLL-DNFJTNLYSA-N
MW816.46 g/mol
LogP7.14
Rot. Bonds12

About actinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol

actinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol (PubChem CID 22949889) has the molecular formula C27H25AcCl2F3O5S and a molecular weight of 816.46 g/mol. Its IUPAC name is actinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol.

Molecular Properties

Compound Nameactinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol
PubChem CID22949889
Molecular FormulaC27H25AcCl2F3O5S
Molecular Weight816.46 g/mol
Exact Mass815.10
IUPAC Nameactinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol
SMILESO=S(=O)(CCOc1ccc(C/C=C(\O)C(F)(F)F)cc1)CCOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.[Ac]
InChIInChI=1S/C27H25Cl2F3O5S.Ac/c28-22-8-4-20(5-9-22)26(21-6-10-23(29)11-7-21)37-16-18-38(34,35)17-15-36-24-12-1-19(2-13-24)3-14-25(33)27(30,31)32;/h1-2,4-14,26,33H,3,15-18H2;/b25-14-;
InChIKeyCEEGCFWHJHRLLL-DNFJTNLYSA-N
XLogP7.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.46
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of actinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol?
The IUPAC name of actinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol (CID 22949889) is actinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol.
What is the SMILES notation for actinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol?
The canonical SMILES for actinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol is O=S(=O)(CCOc1ccc(C/C=C(\O)C(F)(F)F)cc1)CCOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.[Ac].
What is the InChIKey of actinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol?
The InChIKey is CEEGCFWHJHRLLL-DNFJTNLYSA-N. The full InChI is InChI=1S/C27H25Cl2F3O5S.Ac/c28-22-8-4-20(5-9-22)26(21-6-10-23(29)11-7-21)37-16-18-38(34,35)17-15-36-24-12-1-19(2-13-24)3-14-25(33)27(30,31)32;/h1-2,4-14,26,33H,3,15-18H2;/b25-14-;.
What are the key properties of actinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol?
actinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol has a molecular weight of 816.46 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol is sourced from PubChem (CID 22949889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).