2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate

C9H7F9O2S — CID 86074671

IUPAC2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F9O2S/c1-2-5(19)20-3-4-21-9(17,18)7(12,13)6(10,11)8(14,15)16/h2H,1,3-4H2
InChIKeyKWDVZRJNEPDWAX-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.87
Rot. Bonds7

About 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate

2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate (PubChem CID 86074671) has the molecular formula C9H7F9O2S and a molecular weight of 350.20 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate
PubChem CID86074671
Molecular FormulaC9H7F9O2S
Molecular Weight350.20 g/mol
Exact Mass350.00
IUPAC Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F9O2S/c1-2-5(19)20-3-4-21-9(17,18)7(12,13)6(10,11)8(14,15)16/h2H,1,3-4H2
InChIKeyKWDVZRJNEPDWAX-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate (CID 86074671) is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate is C=CC(=O)OCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate?
The InChIKey is KWDVZRJNEPDWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F9O2S/c1-2-5(19)20-3-4-21-9(17,18)7(12,13)6(10,11)8(14,15)16/h2H,1,3-4H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate?
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate has a molecular weight of 350.20 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)ethyl prop-2-enoate is sourced from PubChem (CID 86074671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).