2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid

C7H4F6O5 — CID 10779234

IUPAC2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C7H4F6O5/c8-6(9,10)5(7(11,12)13)17-2(1-3(14)15)4(16)18-5/h2H,1H2,(H,14,15)/t2-/m0/s1
InChIKeyAKAMXKBFJWZRDT-REOHCLBHSA-N
MW282.09 g/mol
LogP1.22
Rot. Bonds2

About 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid

2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 10779234) has the molecular formula C7H4F6O5 and a molecular weight of 282.09 g/mol. Its IUPAC name is 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID10779234
Molecular FormulaC7H4F6O5
Molecular Weight282.09 g/mol
Exact Mass282.00
IUPAC Name2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C7H4F6O5/c8-6(9,10)5(7(11,12)13)17-2(1-3(14)15)4(16)18-5/h2H,1H2,(H,14,15)/t2-/m0/s1
InChIKeyAKAMXKBFJWZRDT-REOHCLBHSA-N
XLogP1.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 641720
2-((4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 10844960
2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 357864
Methyl [(5s)-2,2-bis(trifluoromethyl)-4-oxo-1,3-dioxolan-5-yl]acetate
CID 12152929
Isopropyl [(5s)-2,2-bis(trifluoromethyl)-4-oxo-1,3-dioxolan-5-yl]acetate
CID 129705458
t-Butyl [(5s)-2,2-bis(trifluoromethyl)-4-oxo-1,3-dioxolan-5-yl]acetate
CID 129705699
2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 12070940
Methyl 3,4-O-isopropylidene-L-threonate, pentafluoropropionate
CID 91692074
Methyl 3,4-O-isopropylidene-L-threonate, heptafluorobutyrate
CID 91692096
2,2-Bis(trifluoromethyl)-4-carboxy-1,3-dioxolane
CID 15123681
2-(2,2,2-Trifluoroacetyl)oxybutanedioic acid
CID 20070728
4-[3-Carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid
CID 87592834

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid (CID 10779234) is 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid is O=C(O)C[C@@H]1OC(C(F)(F)F)(C(F)(F)F)OC1=O.
What is the InChIKey of 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is AKAMXKBFJWZRDT-REOHCLBHSA-N. The full InChI is InChI=1S/C7H4F6O5/c8-6(9,10)5(7(11,12)13)17-2(1-3(14)15)4(16)18-5/h2H,1H2,(H,14,15)/t2-/m0/s1.
What are the key properties of 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 282.09 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 10779234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).