[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate

C22H20F18O4S2 — CID 58177521

IUPAC[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CSCCC(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)F)OC(=O)C=C
InChIInChI=1S/C22H20F18O4S2/c1-3-13(41)43-11(9-45-7-5-15(23,24)17(27,28)19(31,32)21(35,36)37)12(44-14(42)4-2)10-46-8-6-16(25,26)18(29,30)20(33,34)22(38,39)40/h3-4,11-12H,1-2,5-10H2
InChIKeyUAHKOLAZIXPKIM-UHFFFAOYSA-N
MW754.50 g/mol
LogP8.36
Rot. Bonds19

About [1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate

[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate (PubChem CID 58177521) has the molecular formula C22H20F18O4S2 and a molecular weight of 754.50 g/mol. Its IUPAC name is [1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate
PubChem CID58177521
Molecular FormulaC22H20F18O4S2
Molecular Weight754.50 g/mol
Exact Mass754.05
IUPAC Name[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CSCCC(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)F)OC(=O)C=C
InChIInChI=1S/C22H20F18O4S2/c1-3-13(41)43-11(9-45-7-5-15(23,24)17(27,28)19(31,32)21(35,36)37)12(44-14(42)4-2)10-46-8-6-16(25,26)18(29,30)20(33,34)22(38,39)40/h3-4,11-12H,1-2,5-10H2
InChIKeyUAHKOLAZIXPKIM-UHFFFAOYSA-N
XLogP8.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.50
LogP ≤ 58.36
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 [1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate?
The IUPAC name of [1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate (CID 58177521) is [1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate.
What is the SMILES notation for [1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate?
The canonical SMILES for [1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate is C=CC(=O)OC(CSCCC(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)F)OC(=O)C=C.
What is the InChIKey of [1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate?
The InChIKey is UAHKOLAZIXPKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F18O4S2/c1-3-13(41)43-11(9-45-7-5-15(23,24)17(27,28)19(31,32)21(35,36)37)12(44-14(42)4-2)10-46-8-6-16(25,26)18(29,30)20(33,34)22(38,39)40/h3-4,11-12H,1-2,5-10H2.
What are the key properties of [1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate?
[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate has a molecular weight of 754.50 g/mol, XLogP of 8.36, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate is sourced from PubChem (CID 58177521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).