bis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol

C11H24F4O8S2 — CID 87128010

IUPACbis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol
SMILESCC(C)C(F)(F)S(=O)(=O)O.CC(C)C(F)(F)S(=O)(=O)O.CC(O)CO
InChIInChI=1S/2C4H8F2O3S.C3H8O2/c2*1-3(2)4(5,6)10(7,8)9;1-3(5)2-4/h2*3H,1-2H3,(H,7,8,9);3-5H,2H2,1H3
InChIKeyZQLMJOOBQYGPFO-UHFFFAOYSA-N
MW424.43 g/mol
LogP1.61
Rot. Bonds5

About bis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol

bis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol (PubChem CID 87128010) has the molecular formula C11H24F4O8S2 and a molecular weight of 424.43 g/mol. Its IUPAC name is bis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol.

Molecular Properties

Compound Namebis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol
PubChem CID87128010
Molecular FormulaC11H24F4O8S2
Molecular Weight424.43 g/mol
Exact Mass424.08
IUPAC Namebis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol
SMILESCC(C)C(F)(F)S(=O)(=O)O.CC(C)C(F)(F)S(=O)(=O)O.CC(O)CO
InChIInChI=1S/2C4H8F2O3S.C3H8O2/c2*1-3(2)4(5,6)10(7,8)9;1-3(5)2-4/h2*3H,1-2H3,(H,7,8,9);3-5H,2H2,1H3
InChIKeyZQLMJOOBQYGPFO-UHFFFAOYSA-N
XLogP1.61
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of bis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol?
The IUPAC name of bis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol (CID 87128010) is bis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol.
What is the SMILES notation for bis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol?
The canonical SMILES for bis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol is CC(C)C(F)(F)S(=O)(=O)O.CC(C)C(F)(F)S(=O)(=O)O.CC(O)CO.
What is the InChIKey of bis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol?
The InChIKey is ZQLMJOOBQYGPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8F2O3S.C3H8O2/c2*1-3(2)4(5,6)10(7,8)9;1-3(5)2-4/h2*3H,1-2H3,(H,7,8,9);3-5H,2H2,1H3.
What are the key properties of bis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol?
bis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol has a molecular weight of 424.43 g/mol, XLogP of 1.61, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1-difluoro-2-methylpropane-1-sulfonic acid);propane-1,2-diol is sourced from PubChem (CID 87128010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).