[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate

C17H7F17O2S — CID 150615601

IUPAC[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate
SMILESC=C(S)C(=O)Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H7F17O2S/c1-6(37)9(35)36-8-4-2-7(3-5-8)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-5,37H,1H2
InChIKeyIUUVKQBNNBDZHY-UHFFFAOYSA-N
MW598.27 g/mol
LogP7.50
Rot. Bonds9

About [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate

[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate (PubChem CID 150615601) has the molecular formula C17H7F17O2S and a molecular weight of 598.27 g/mol. Its IUPAC name is [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate.

Molecular Properties

Compound Name[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate
PubChem CID150615601
Molecular FormulaC17H7F17O2S
Molecular Weight598.27 g/mol
Exact Mass597.99
IUPAC Name[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate
SMILESC=C(S)C(=O)Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H7F17O2S/c1-6(37)9(35)36-8-4-2-7(3-5-8)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-5,37H,1H2
InChIKeyIUUVKQBNNBDZHY-UHFFFAOYSA-N
XLogP7.50
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.27
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate with MolForge

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Related Compounds

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methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
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methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
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(E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one
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1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene
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sodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate
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ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate
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[4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate
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[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate
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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate?
The IUPAC name of [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate (CID 150615601) is [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate.
What is the SMILES notation for [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate?
The canonical SMILES for [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate is C=C(S)C(=O)Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate?
The InChIKey is IUUVKQBNNBDZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F17O2S/c1-6(37)9(35)36-8-4-2-7(3-5-8)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-5,37H,1H2.
What are the key properties of [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate?
[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate has a molecular weight of 598.27 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate is sourced from PubChem (CID 150615601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).