2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid

C13H9F15O4S — CID 163324166

IUPAC2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCC(O)C(=O)O
InChIInChI=1S/C13H9F15O4S/c14-7(15,2-1-5(30)33-3-4(29)6(31)32)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4,29H,1-3H2,(H,31,32)
InChIKeyWQBOPIXJALOYJO-UHFFFAOYSA-N
MW546.25 g/mol
LogP4.85
Rot. Bonds11

About 2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid

2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid (PubChem CID 163324166) has the molecular formula C13H9F15O4S and a molecular weight of 546.25 g/mol. Its IUPAC name is 2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid
PubChem CID163324166
Molecular FormulaC13H9F15O4S
Molecular Weight546.25 g/mol
Exact Mass546.00
IUPAC Name2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCC(O)C(=O)O
InChIInChI=1S/C13H9F15O4S/c14-7(15,2-1-5(30)33-3-4(29)6(31)32)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4,29H,1-3H2,(H,31,32)
InChIKeyWQBOPIXJALOYJO-UHFFFAOYSA-N
XLogP4.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.25
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluorotetradecanoylsulfanyl)propanoic acid
CID 163324193
5,5,6,6,7,7,8,8,9,9,9-undecafluorononanoic acid
CID 18469837
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 3764764
9,9,10,10,11,11,12,12,13,13,13-undecafluorotridecanoic acid
CID 101432379
24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid
CID 71357304
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid
CID 165364806
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid
CID 23533173
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)propanoic acid
CID 101007593
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
CID 11783764
5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid
CID 54396627
propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate
CID 123377359
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
CID 46945110

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid?
The IUPAC name of 2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid (CID 163324166) is 2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid is O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid?
The InChIKey is WQBOPIXJALOYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F15O4S/c14-7(15,2-1-5(30)33-3-4(29)6(31)32)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4,29H,1-3H2,(H,31,32).
What are the key properties of 2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid?
2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid has a molecular weight of 546.25 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid is sourced from PubChem (CID 163324166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).