(2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid

C15H13F9O10 — CID 123952051

IUPAC(2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid
SMILESO=C(CCF)OC[C@@](F)(OC(=O)C(F)(F)[C@@H](OC(=O)CC(F)F)OC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C15H13F9O10/c16-2-1-7(25)31-5-13(19,10(28)29)34-11(30)15(23,24)12(32-8(26)3-6(17)18)33-9(27)4-14(20,21)22/h6,12H,1-5H2,(H,28,29)/t12-,13+/m0/s1
InChIKeyJOIKFKILJZGAPQ-QWHCGFSZSA-N
MW524.24 g/mol
LogP1.84
Rot. Bonds13

About (2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid

(2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid (PubChem CID 123952051) has the molecular formula C15H13F9O10 and a molecular weight of 524.24 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid
PubChem CID123952051
Molecular FormulaC15H13F9O10
Molecular Weight524.24 g/mol
Exact Mass524.04
IUPAC Name(2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid
SMILESO=C(CCF)OC[C@@](F)(OC(=O)C(F)(F)[C@@H](OC(=O)CC(F)F)OC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C15H13F9O10/c16-2-1-7(25)31-5-13(19,10(28)29)34-11(30)15(23,24)12(32-8(26)3-6(17)18)33-9(27)4-14(20,21)22/h6,12H,1-5H2,(H,28,29)/t12-,13+/m0/s1
InChIKeyJOIKFKILJZGAPQ-QWHCGFSZSA-N
XLogP1.84
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid?
The IUPAC name of (2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid (CID 123952051) is (2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid?
The canonical SMILES for (2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid is O=C(CCF)OC[C@@](F)(OC(=O)C(F)(F)[C@@H](OC(=O)CC(F)F)OC(=O)CC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid?
The InChIKey is JOIKFKILJZGAPQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H13F9O10/c16-2-1-7(25)31-5-13(19,10(28)29)34-11(30)15(23,24)12(32-8(26)3-6(17)18)33-9(27)4-14(20,21)22/h6,12H,1-5H2,(H,28,29)/t12-,13+/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid?
(2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid has a molecular weight of 524.24 g/mol, XLogP of 1.84, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid is sourced from PubChem (CID 123952051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).