2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate

C15H11F17O2S — CID 101144973

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H11F17O2S/c1-2-7(33)34-4-6-35-5-3-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2H,1,3-6H2
InChIKeyPSFMCZFCBWSGHF-UHFFFAOYSA-N
MW578.28 g/mol
LogP6.85
Rot. Bonds13

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate

2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate (PubChem CID 101144973) has the molecular formula C15H11F17O2S and a molecular weight of 578.28 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate
PubChem CID101144973
Molecular FormulaC15H11F17O2S
Molecular Weight578.28 g/mol
Exact Mass578.02
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H11F17O2S/c1-2-7(33)34-4-6-35-5-3-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2H,1,3-6H2
InChIKeyPSFMCZFCBWSGHF-UHFFFAOYSA-N
XLogP6.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.28
LogP ≤ 56.85
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-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate (CID 101144973) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate is C=CC(=O)OCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate?
The InChIKey is PSFMCZFCBWSGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F17O2S/c1-2-7(33)34-4-6-35-5-3-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2H,1,3-6H2.
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate?
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate has a molecular weight of 578.28 g/mol, XLogP of 6.85, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl prop-2-enoate is sourced from PubChem (CID 101144973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).