butane-1,2-diol;bis(trifluoromethanesulfonic acid)

C6H12F6O8S2 — CID 87128154

IUPACbutane-1,2-diol;bis(trifluoromethanesulfonic acid)
SMILESCCC(O)CO.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H10O2.2CHF3O3S/c1-2-4(6)3-5;2*2-1(3,4)8(5,6)7/h4-6H,2-3H2,1H3;2*(H,5,6,7)
InChIKeyWNEISRVGWFWZNM-UHFFFAOYSA-N
MW390.28 g/mol
LogP0.54
Rot. Bonds2

About butane-1,2-diol;bis(trifluoromethanesulfonic acid)

butane-1,2-diol;bis(trifluoromethanesulfonic acid) (PubChem CID 87128154) has the molecular formula C6H12F6O8S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is butane-1,2-diol;bis(trifluoromethanesulfonic acid).

Molecular Properties

Compound Namebutane-1,2-diol;bis(trifluoromethanesulfonic acid)
PubChem CID87128154
Molecular FormulaC6H12F6O8S2
Molecular Weight390.28 g/mol
Exact Mass389.99
IUPAC Namebutane-1,2-diol;bis(trifluoromethanesulfonic acid)
SMILESCCC(O)CO.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H10O2.2CHF3O3S/c1-2-4(6)3-5;2*2-1(3,4)8(5,6)7/h4-6H,2-3H2,1H3;2*(H,5,6,7)
InChIKeyWNEISRVGWFWZNM-UHFFFAOYSA-N
XLogP0.54
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-1,2-diol;bis(trifluoromethanesulfonic acid)?
The IUPAC name of butane-1,2-diol;bis(trifluoromethanesulfonic acid) (CID 87128154) is butane-1,2-diol;bis(trifluoromethanesulfonic acid).
What is the SMILES notation for butane-1,2-diol;bis(trifluoromethanesulfonic acid)?
The canonical SMILES for butane-1,2-diol;bis(trifluoromethanesulfonic acid) is CCC(O)CO.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of butane-1,2-diol;bis(trifluoromethanesulfonic acid)?
The InChIKey is WNEISRVGWFWZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.2CHF3O3S/c1-2-4(6)3-5;2*2-1(3,4)8(5,6)7/h4-6H,2-3H2,1H3;2*(H,5,6,7).
What are the key properties of butane-1,2-diol;bis(trifluoromethanesulfonic acid)?
butane-1,2-diol;bis(trifluoromethanesulfonic acid) has a molecular weight of 390.28 g/mol, XLogP of 0.54, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2-diol;bis(trifluoromethanesulfonic acid) is sourced from PubChem (CID 87128154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).