[3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate

C26H20F26O4S2 — CID 58177519

IUPAC[3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C=C
InChIInChI=1S/C26H20F26O4S2/c1-3-13(53)55-11(9-57-7-5-15(27,28)17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)12(56-14(54)4-2)10-58-8-6-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h3-4,11-12H,1-2,5-10H2
InChIKeyONGVHIAXJVFXKG-UHFFFAOYSA-N
MW954.52 g/mol
LogP10.91
Rot. Bonds23

About [3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate

[3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate (PubChem CID 58177519) has the molecular formula C26H20F26O4S2 and a molecular weight of 954.52 g/mol. Its IUPAC name is [3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate
PubChem CID58177519
Molecular FormulaC26H20F26O4S2
Molecular Weight954.52 g/mol
Exact Mass954.04
IUPAC Name[3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C=C
InChIInChI=1S/C26H20F26O4S2/c1-3-13(53)55-11(9-57-7-5-15(27,28)17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)12(56-14(54)4-2)10-58-8-6-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h3-4,11-12H,1-2,5-10H2
InChIKeyONGVHIAXJVFXKG-UHFFFAOYSA-N
XLogP10.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.52
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate?
The IUPAC name of [3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate (CID 58177519) is [3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate.
What is the SMILES notation for [3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate?
The canonical SMILES for [3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate is C=CC(=O)OC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C=C.
What is the InChIKey of [3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate?
The InChIKey is ONGVHIAXJVFXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F26O4S2/c1-3-13(53)55-11(9-57-7-5-15(27,28)17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)12(56-14(54)4-2)10-58-8-6-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h3-4,11-12H,1-2,5-10H2.
What are the key properties of [3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate?
[3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate has a molecular weight of 954.52 g/mol, XLogP of 10.91, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-prop-2-enoyloxy-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butan-2-yl] prop-2-enoate is sourced from PubChem (CID 58177519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).