butane-1,2-diol;bis(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid)

C12H24F6O8S2 — CID 87127926

IUPACbutane-1,2-diol;bis(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid)
SMILESCC(C)(C(F)(F)F)S(=O)(=O)O.CC(C)(C(F)(F)F)S(=O)(=O)O.CCC(O)CO
InChIInChI=1S/2C4H7F3O3S.C4H10O2/c2*1-3(2,4(5,6)7)11(8,9)10;1-2-4(6)3-5/h2*1-2H3,(H,8,9,10);4-6H,2-3H2,1H3
InChIKeyQHYYHYLONMTRBS-UHFFFAOYSA-N
MW474.44 g/mol
LogP2.18
Rot. Bonds4

About butane-1,2-diol;bis(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid)

butane-1,2-diol;bis(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid) (PubChem CID 87127926) has the molecular formula C12H24F6O8S2 and a molecular weight of 474.44 g/mol. Its IUPAC name is butane-1,2-diol;bis(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid).

Molecular Properties

Compound Namebutane-1,2-diol;bis(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid)
PubChem CID87127926
Molecular FormulaC12H24F6O8S2
Molecular Weight474.44 g/mol
Exact Mass474.08
IUPAC Namebutane-1,2-diol;bis(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid)
SMILESCC(C)(C(F)(F)F)S(=O)(=O)O.CC(C)(C(F)(F)F)S(=O)(=O)O.CCC(O)CO
InChIInChI=1S/2C4H7F3O3S.C4H10O2/c2*1-3(2,4(5,6)7)11(8,9)10;1-2-4(6)3-5/h2*1-2H3,(H,8,9,10);4-6H,2-3H2,1H3
InChIKeyQHYYHYLONMTRBS-UHFFFAOYSA-N
XLogP2.18
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Butane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid)
CID 87127861
Propane-1,2-diol;bis(1,1,2,2-tetrafluoroethanesulfonic acid)
CID 87127869
Propane-1,2-diol;bis(1,1,1,2-tetrafluoropropane-2-sulfonic acid)
CID 87127936
Bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid);propane-1,2-diol
CID 87127969
Butane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)
CID 87127978
Bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol
CID 87127980
Butane-1,2-diol;bis(1,1,1-trifluoropropane-2-sulfonic acid)
CID 87128003
Bis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol
CID 87128010
Butane-1,2-diol;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid)
CID 87128028
Propane-1,2-diol;bis(trifluoromethanesulfonic acid)
CID 87128042
Propane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)
CID 87128058
Bis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol
CID 87128063

Frequently Asked Questions

What is the IUPAC name of butane-1,2-diol;bis(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid)?
The IUPAC name of butane-1,2-diol;bis(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid) (CID 87127926) is butane-1,2-diol;bis(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid).
What is the SMILES notation for butane-1,2-diol;bis(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid)?
The canonical SMILES for butane-1,2-diol;bis(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid) is CC(C)(C(F)(F)F)S(=O)(=O)O.CC(C)(C(F)(F)F)S(=O)(=O)O.CCC(O)CO.
What is the InChIKey of butane-1,2-diol;bis(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid)?
The InChIKey is QHYYHYLONMTRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H7F3O3S.C4H10O2/c2*1-3(2,4(5,6)7)11(8,9)10;1-2-4(6)3-5/h2*1-2H3,(H,8,9,10);4-6H,2-3H2,1H3.
What are the key properties of butane-1,2-diol;bis(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid)?
butane-1,2-diol;bis(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid) has a molecular weight of 474.44 g/mol, XLogP of 2.18, 4 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(1,1,1-trifluoro-2-methylpropane-2-sulfonic acid) is sourced from PubChem (CID 87127926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).