ethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate

C27H17FO4S2 — CID 155241923

IUPACethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate
SMILESC=COC(=O)c1ccc(C#Cc2ccc(SC(=O)c3ccc(SC(=O)C(=C)F)cc3)cc2)cc1
InChIInChI=1S/C27H17FO4S2/c1-3-32-25(29)21-10-6-19(7-11-21)4-5-20-8-14-23(15-9-20)34-27(31)22-12-16-24(17-13-22)33-26(30)18(2)28/h3,6-17H,1-2H2
InChIKeyRUQODBKKNNODTN-UHFFFAOYSA-N
MW488.56 g/mol
LogP6.42
Rot. Bonds6

About ethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate

ethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate (PubChem CID 155241923) has the molecular formula C27H17FO4S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is ethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate.

Molecular Properties

Compound Nameethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate
PubChem CID155241923
Molecular FormulaC27H17FO4S2
Molecular Weight488.56 g/mol
Exact Mass488.06
IUPAC Nameethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate
SMILESC=COC(=O)c1ccc(C#Cc2ccc(SC(=O)c3ccc(SC(=O)C(=C)F)cc3)cc2)cc1
InChIInChI=1S/C27H17FO4S2/c1-3-32-25(29)21-10-6-19(7-11-21)4-5-20-8-14-23(15-9-20)34-27(31)22-12-16-24(17-13-22)33-26(30)18(2)28/h3,6-17H,1-2H2
InChIKeyRUQODBKKNNODTN-UHFFFAOYSA-N
XLogP6.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate?
The IUPAC name of ethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate (CID 155241923) is ethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate.
What is the SMILES notation for ethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate?
The canonical SMILES for ethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate is C=COC(=O)c1ccc(C#Cc2ccc(SC(=O)c3ccc(SC(=O)C(=C)F)cc3)cc2)cc1.
What is the InChIKey of ethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate?
The InChIKey is RUQODBKKNNODTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FO4S2/c1-3-32-25(29)21-10-6-19(7-11-21)4-5-20-8-14-23(15-9-20)34-27(31)22-12-16-24(17-13-22)33-26(30)18(2)28/h3,6-17H,1-2H2.
What are the key properties of ethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate?
ethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate has a molecular weight of 488.56 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate is sourced from PubChem (CID 155241923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).