2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid

C19H26F6O16S2 — CID 158956585

IUPAC2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid
SMILESCCCCC(=O)O.Cc1ccc(S(=O)(=O)O)cc1.O=C(O)C(F)(F)F.O=C(O)C(O)C(O)C(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H8O3S.C5H10O2.C4H6O6.C2HF3O2.CHF3O3S/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4-5(6)7;5-1(3(7)8)2(6)4(9)10;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7/h2-5H,1H3,(H,8,9,10);2-4H2,1H3,(H,6,7);1-2,5-6H,(H,7,8)(H,9,10);(H,6,7);(H,5,6,7)
InChIKeyJMBRZHVQMYUFCC-UHFFFAOYSA-N
MW688.52 g/mol
LogP1.41
Rot. Bonds7

About 2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid

2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid (PubChem CID 158956585) has the molecular formula C19H26F6O16S2 and a molecular weight of 688.52 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid
PubChem CID158956585
Molecular FormulaC19H26F6O16S2
Molecular Weight688.52 g/mol
Exact Mass688.06
IUPAC Name2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid
SMILESCCCCC(=O)O.Cc1ccc(S(=O)(=O)O)cc1.O=C(O)C(F)(F)F.O=C(O)C(O)C(O)C(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H8O3S.C5H10O2.C4H6O6.C2HF3O2.CHF3O3S/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4-5(6)7;5-1(3(7)8)2(6)4(9)10;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7/h2-5H,1H3,(H,8,9,10);2-4H2,1H3,(H,6,7);1-2,5-6H,(H,7,8)(H,9,10);(H,6,7);(H,5,6,7)
InChIKeyJMBRZHVQMYUFCC-UHFFFAOYSA-N
XLogP1.41
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.52
LogP ≤ 51.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid?
The IUPAC name of 2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid (CID 158956585) is 2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid is CCCCC(=O)O.Cc1ccc(S(=O)(=O)O)cc1.O=C(O)C(F)(F)F.O=C(O)C(O)C(O)C(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid?
The InChIKey is JMBRZHVQMYUFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H10O2.C4H6O6.C2HF3O2.CHF3O3S/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4-5(6)7;5-1(3(7)8)2(6)4(9)10;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7/h2-5H,1H3,(H,8,9,10);2-4H2,1H3,(H,6,7);1-2,5-6H,(H,7,8)(H,9,10);(H,6,7);(H,5,6,7).
What are the key properties of 2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid?
2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid has a molecular weight of 688.52 g/mol, XLogP of 1.41, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 158956585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).