butane;trifluoromethanesulfonic acid

C5H11F3O3S — CID 87515267

IUPACbutane;trifluoromethanesulfonic acid
SMILESCCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H10.CHF3O3S/c1-3-4-2;2-1(3,4)8(5,6)7/h3-4H2,1-2H3;(H,5,6,7)
InChIKeyXBDIHYUIPCPRGX-UHFFFAOYSA-N
MW208.20 g/mol
LogP2.20
Rot. Bonds1

About butane;trifluoromethanesulfonic acid

butane;trifluoromethanesulfonic acid (PubChem CID 87515267) has the molecular formula C5H11F3O3S and a molecular weight of 208.20 g/mol. Its IUPAC name is butane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebutane;trifluoromethanesulfonic acid
PubChem CID87515267
Molecular FormulaC5H11F3O3S
Molecular Weight208.20 g/mol
Exact Mass208.04
IUPAC Namebutane;trifluoromethanesulfonic acid
SMILESCCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H10.CHF3O3S/c1-3-4-2;2-1(3,4)8(5,6)7/h3-4H2,1-2H3;(H,5,6,7)
InChIKeyXBDIHYUIPCPRGX-UHFFFAOYSA-N
XLogP2.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 butane;trifluoromethanesulfonic acid?
The IUPAC name of butane;trifluoromethanesulfonic acid (CID 87515267) is butane;trifluoromethanesulfonic acid.
What is the SMILES notation for butane;trifluoromethanesulfonic acid?
The canonical SMILES for butane;trifluoromethanesulfonic acid is CCCC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of butane;trifluoromethanesulfonic acid?
The InChIKey is XBDIHYUIPCPRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.CHF3O3S/c1-3-4-2;2-1(3,4)8(5,6)7/h3-4H2,1-2H3;(H,5,6,7).
What are the key properties of butane;trifluoromethanesulfonic acid?
butane;trifluoromethanesulfonic acid has a molecular weight of 208.20 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;trifluoromethanesulfonic acid is sourced from PubChem (CID 87515267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).