4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid

C13H9F15OS — CID 118305384

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid
SMILESC=CCC(CC(=O)S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F15OS/c1-2-3-5(4-6(29)30)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h2,5H,1,3-4H2,(H,29,30)
InChIKeyCVOOQYKUJYBKQI-UHFFFAOYSA-N
MW498.25 g/mol
LogP6.40
Rot. Bonds10

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid

4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid (PubChem CID 118305384) has the molecular formula C13H9F15OS and a molecular weight of 498.25 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid
PubChem CID118305384
Molecular FormulaC13H9F15OS
Molecular Weight498.25 g/mol
Exact Mass498.01
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid
SMILESC=CCC(CC(=O)S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F15OS/c1-2-3-5(4-6(29)30)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h2,5H,1,3-4H2,(H,29,30)
InChIKeyCVOOQYKUJYBKQI-UHFFFAOYSA-N
XLogP6.40
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.25
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluoro-2-methyltetradecyl) prop-2-enoate
CID 152676014
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol
CID 154477195
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-prop-2-enylheptanamide
CID 4623111
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid
CID 139595127
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248
3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic acid
CID 10575809
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
CID 21257919
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate
CID 87166349
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)propanedioic acid
CID 21282521
3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid
CID 163324510
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate
CID 21087786
10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid
CID 15142415

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid (CID 118305384) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid is C=CCC(CC(=O)S)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 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid?
The InChIKey is CVOOQYKUJYBKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F15OS/c1-2-3-5(4-6(29)30)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h2,5H,1,3-4H2,(H,29,30).
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid has a molecular weight of 498.25 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-prop-2-enyldecanethioic S-acid is sourced from PubChem (CID 118305384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).