2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate

C22H16F26O2S2 — CID 58177517

IUPAC2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate
SMILESC=CC(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H16F26O2S2/c1-2-10(49)50-7-9(52-6-4-12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48)8-51-5-3-11(23,24)13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45/h2,9H,1,3-8H2
InChIKeyLUNPEJXYSLGEAZ-UHFFFAOYSA-N
MW870.45 g/mol
LogP10.81
Rot. Bonds20

About 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate

2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate (PubChem CID 58177517) has the molecular formula C22H16F26O2S2 and a molecular weight of 870.45 g/mol. Its IUPAC name is 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate.

Molecular Properties

Compound Name2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate
PubChem CID58177517
Molecular FormulaC22H16F26O2S2
Molecular Weight870.45 g/mol
Exact Mass870.02
IUPAC Name2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate
SMILESC=CC(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H16F26O2S2/c1-2-10(49)50-7-9(52-6-4-12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48)8-51-5-3-11(23,24)13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45/h2,9H,1,3-8H2
InChIKeyLUNPEJXYSLGEAZ-UHFFFAOYSA-N
XLogP10.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.45
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate?
The IUPAC name of 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate (CID 58177517) is 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate.
What is the SMILES notation for 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate?
The canonical SMILES for 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate is C=CC(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate?
The InChIKey is LUNPEJXYSLGEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F26O2S2/c1-2-10(49)50-7-9(52-6-4-12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48)8-51-5-3-11(23,24)13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45/h2,9H,1,3-8H2.
What are the key properties of 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate?
2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate has a molecular weight of 870.45 g/mol, XLogP of 10.81, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate is sourced from PubChem (CID 58177517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).