pentanoic acid;trifluoromethanesulfonic acid

C6H11F3O5S — CID 158887018

IUPACpentanoic acid;trifluoromethanesulfonic acid
SMILESCCCCC(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H10O2.CHF3O3S/c1-2-3-4-5(6)7;2-1(3,4)8(5,6)7/h2-4H2,1H3,(H,6,7);(H,5,6,7)
InChIKeyJDTHLZIQQADNLI-UHFFFAOYSA-N
MW252.21 g/mol
LogP1.66
Rot. Bonds3

About pentanoic acid;trifluoromethanesulfonic acid

pentanoic acid;trifluoromethanesulfonic acid (PubChem CID 158887018) has the molecular formula C6H11F3O5S and a molecular weight of 252.21 g/mol. Its IUPAC name is pentanoic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namepentanoic acid;trifluoromethanesulfonic acid
PubChem CID158887018
Molecular FormulaC6H11F3O5S
Molecular Weight252.21 g/mol
Exact Mass252.03
IUPAC Namepentanoic acid;trifluoromethanesulfonic acid
SMILESCCCCC(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H10O2.CHF3O3S/c1-2-3-4-5(6)7;2-1(3,4)8(5,6)7/h2-4H2,1H3,(H,6,7);(H,5,6,7)
InChIKeyJDTHLZIQQADNLI-UHFFFAOYSA-N
XLogP1.66
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 159747202
pentanoic acid;bis(2,2,2-trifluoroacetic acid)
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tricosane;trifluoromethanesulfonic acid
CID 161255361
CID 159436476
CID 159436476
lanthanum;pentanoic acid
CID 88604988
pentanoic acid;silver
CID 87285302
ethane;pentanoic acid
CID 142198531
pentanoic acid;stannane
CID 173249748
icosane;pentanoic acid
CID 159151393
acetic acid;pentanoic acid
CID 87061456
CID 174614333
CID 174614333
hypochlorous acid;pentanoic acid
CID 157152267

Frequently Asked Questions

What is the IUPAC name of pentanoic acid;trifluoromethanesulfonic acid?
The IUPAC name of pentanoic acid;trifluoromethanesulfonic acid (CID 158887018) is pentanoic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for pentanoic acid;trifluoromethanesulfonic acid?
The canonical SMILES for pentanoic acid;trifluoromethanesulfonic acid is CCCCC(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of pentanoic acid;trifluoromethanesulfonic acid?
The InChIKey is JDTHLZIQQADNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.CHF3O3S/c1-2-3-4-5(6)7;2-1(3,4)8(5,6)7/h2-4H2,1H3,(H,6,7);(H,5,6,7).
What are the key properties of pentanoic acid;trifluoromethanesulfonic acid?
pentanoic acid;trifluoromethanesulfonic acid has a molecular weight of 252.21 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 158887018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).