bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate

C12H12F12O6S2 — CID 146653350

IUPACbis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate
SMILESO=S(=O)(OC(C(F)(F)F)C(F)(F)F)C1CCC(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C12H12F12O6S2/c13-9(14,15)7(10(16,17)18)29-31(25,26)5-1-2-6(4-3-5)32(27,28)30-8(11(19,20)21)12(22,23)24/h5-8H,1-4H2
InChIKeyALBCKLUSGSQPKT-UHFFFAOYSA-N
MW544.33 g/mol
LogP3.98
Rot. Bonds6

About bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate

bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate (PubChem CID 146653350) has the molecular formula C12H12F12O6S2 and a molecular weight of 544.33 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate.

Molecular Properties

Compound Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate
PubChem CID146653350
Molecular FormulaC12H12F12O6S2
Molecular Weight544.33 g/mol
Exact Mass543.99
IUPAC Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate
SMILESO=S(=O)(OC(C(F)(F)F)C(F)(F)F)C1CCC(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C12H12F12O6S2/c13-9(14,15)7(10(16,17)18)29-31(25,26)5-1-2-6(4-3-5)32(27,28)30-8(11(19,20)21)12(22,23)24/h5-8H,1-4H2
InChIKeyALBCKLUSGSQPKT-UHFFFAOYSA-N
XLogP3.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate?
The IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate (CID 146653350) is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate.
What is the SMILES notation for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate?
The canonical SMILES for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate is O=S(=O)(OC(C(F)(F)F)C(F)(F)F)C1CCC(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate?
The InChIKey is ALBCKLUSGSQPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F12O6S2/c13-9(14,15)7(10(16,17)18)29-31(25,26)5-1-2-6(4-3-5)32(27,28)30-8(11(19,20)21)12(22,23)24/h5-8H,1-4H2.
What are the key properties of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate?
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate has a molecular weight of 544.33 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,4-disulfonate is sourced from PubChem (CID 146653350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).