2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate

C18H16F18O2S2 — CID 58177526

IUPAC2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate
SMILESC=CC(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H16F18O2S2/c1-2-10(37)38-7-9(40-6-4-12(21,22)14(25,26)16(29,30)18(34,35)36)8-39-5-3-11(19,20)13(23,24)15(27,28)17(31,32)33/h2,9H,1,3-8H2
InChIKeyJCBOBJPENUOWON-UHFFFAOYSA-N
MW670.42 g/mol
LogP8.27
Rot. Bonds16

About 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate

2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate (PubChem CID 58177526) has the molecular formula C18H16F18O2S2 and a molecular weight of 670.42 g/mol. Its IUPAC name is 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate.

Molecular Properties

Compound Name2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate
PubChem CID58177526
Molecular FormulaC18H16F18O2S2
Molecular Weight670.42 g/mol
Exact Mass670.03
IUPAC Name2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate
SMILESC=CC(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H16F18O2S2/c1-2-10(37)38-7-9(40-6-4-12(21,22)14(25,26)16(29,30)18(34,35)36)8-39-5-3-11(19,20)13(23,24)15(27,28)17(31,32)33/h2,9H,1,3-8H2
InChIKeyJCBOBJPENUOWON-UHFFFAOYSA-N
XLogP8.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.42
LogP ≤ 58.27
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(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate?
The IUPAC name of 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate (CID 58177526) is 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate.
What is the SMILES notation for 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate?
The canonical SMILES for 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate is C=CC(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate?
The InChIKey is JCBOBJPENUOWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F18O2S2/c1-2-10(37)38-7-9(40-6-4-12(21,22)14(25,26)16(29,30)18(34,35)36)8-39-5-3-11(19,20)13(23,24)15(27,28)17(31,32)33/h2,9H,1,3-8H2.
What are the key properties of 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate?
2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate has a molecular weight of 670.42 g/mol, XLogP of 8.27, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate is sourced from PubChem (CID 58177526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).