pentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid

C7H12F6O6S2 — CID 90419539

IUPACpentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESCCCCCOS(=O)(=O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S.CHF3O3S/c1-2-3-4-5-12-13(10,11)6(7,8)9;2-1(3,4)8(5,6)7/h2-5H2,1H3;(H,5,6,7)
InChIKeyMXHWKRMKPRWUTO-UHFFFAOYSA-N
MW370.29 g/mol
LogP2.44
Rot. Bonds5

About pentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid

pentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid (PubChem CID 90419539) has the molecular formula C7H12F6O6S2 and a molecular weight of 370.29 g/mol. Its IUPAC name is pentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namepentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid
PubChem CID90419539
Molecular FormulaC7H12F6O6S2
Molecular Weight370.29 g/mol
Exact Mass370.00
IUPAC Namepentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESCCCCCOS(=O)(=O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S.CHF3O3S/c1-2-3-4-5-12-13(10,11)6(7,8)9;2-1(3,4)8(5,6)7/h2-5H2,1H3;(H,5,6,7)
InChIKeyMXHWKRMKPRWUTO-UHFFFAOYSA-N
XLogP2.44
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'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 pentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The IUPAC name of pentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid (CID 90419539) is pentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid.
What is the SMILES notation for pentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The canonical SMILES for pentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid is CCCCCOS(=O)(=O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of pentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The InChIKey is MXHWKRMKPRWUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S.CHF3O3S/c1-2-3-4-5-12-13(10,11)6(7,8)9;2-1(3,4)8(5,6)7/h2-5H2,1H3;(H,5,6,7).
What are the key properties of pentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid?
pentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid has a molecular weight of 370.29 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid is sourced from PubChem (CID 90419539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).