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

C17H7F23O5S — CID 163324193

IUPAC2-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
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)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)SC(=O)C(O)C(=O)O
InChIInChI=1S/C17H7F23O5S/c18-7(19,2-1-3(41)46-6(45)4(42)5(43)44)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)16(36,37)17(38,39)40/h4,42H,1-2H2,(H,43,44)
InChIKeyQXZPVTMJPBWJCZ-UHFFFAOYSA-N
MW760.26 g/mol
LogP6.91
Rot. Bonds14

About 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

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 (PubChem CID 163324193) has the molecular formula C17H7F23O5S and a molecular weight of 760.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID163324193
Molecular FormulaC17H7F23O5S
Molecular Weight760.26 g/mol
Exact Mass759.96
IUPAC Name2-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
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)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)SC(=O)C(O)C(=O)O
InChIInChI=1S/C17H7F23O5S/c18-7(19,2-1-3(41)46-6(45)4(42)5(43)44)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)16(36,37)17(38,39)40/h4,42H,1-2H2,(H,43,44)
InChIKeyQXZPVTMJPBWJCZ-UHFFFAOYSA-N
XLogP6.91
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.26
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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CID 163324166
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
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
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
CID 11146059
5,5,6,6,7,7,8,8,9,9,11,11,12,12,13,13,14,14,14-nonadecafluoro-2-methylidenetetradecanoic acid
CID 118223460
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCC(F)(F)C(F)(F)C(F)(F)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)SC(=O)C(O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is QXZPVTMJPBWJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F23O5S/c18-7(19,2-1-3(41)46-6(45)4(42)5(43)44)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)16(36,37)17(38,39)40/h4,42H,1-2H2,(H,43,44).
What are the key properties of 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?
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 has a molecular weight of 760.26 g/mol, XLogP of 6.91, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163324193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).