pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate

C7H10F6O7S2 — CID 159747202

IUPACpentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCCCC(=O)O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H10O2.C2F6O5S2/c1-2-3-4-5(6)7;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2-4H2,1H3,(H,6,7);
InChIKeyNDEOBCKIGMTGPI-UHFFFAOYSA-N
MW384.27 g/mol
LogP1.96
Rot. Bonds5

About pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate

pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 159747202) has the molecular formula C7H10F6O7S2 and a molecular weight of 384.27 g/mol. Its IUPAC name is pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Namepentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID159747202
Molecular FormulaC7H10F6O7S2
Molecular Weight384.27 g/mol
Exact Mass383.98
IUPAC Namepentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCCCC(=O)O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H10O2.C2F6O5S2/c1-2-3-4-5(6)7;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2-4H2,1H3,(H,6,7);
InChIKeyNDEOBCKIGMTGPI-UHFFFAOYSA-N
XLogP1.96
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentanoic acid;trifluoromethanesulfonic acid
CID 158887018
pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 159071922
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
hypochlorous acid;pentanoic acid
CID 157152267
CID 174614333
CID 174614333
acetic acid;pentanoic acid
CID 87061456
2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462

Frequently Asked Questions

What is the IUPAC name of pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 159747202) is pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate is CCCCC(=O)O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is NDEOBCKIGMTGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C2F6O5S2/c1-2-3-4-5(6)7;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2-4H2,1H3,(H,6,7);.
What are the key properties of pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate?
pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 384.27 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 159747202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).