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

C9H16F8O8S2 — CID 87127936

IUPACpropane-1,2-diol;bis(1,1,1,2-tetrafluoropropane-2-sulfonic acid)
SMILESCC(F)(C(F)(F)F)S(=O)(=O)O.CC(F)(C(F)(F)F)S(=O)(=O)O.CC(O)CO
InChIInChI=1S/2C3H4F4O3S.C3H8O2/c2*1-2(4,3(5,6)7)11(8,9)10;1-3(5)2-4/h2*1H3,(H,8,9,10);3-5H,2H2,1H3
InChIKeyMXLAWDGALGGDPZ-UHFFFAOYSA-N
MW468.34 g/mol
LogP1.60
Rot. Bonds3

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

propane-1,2-diol;bis(1,1,1,2-tetrafluoropropane-2-sulfonic acid) (PubChem CID 87127936) has the molecular formula C9H16F8O8S2 and a molecular weight of 468.34 g/mol. Its IUPAC name is propane-1,2-diol;bis(1,1,1,2-tetrafluoropropane-2-sulfonic acid).

Molecular Properties

Compound Namepropane-1,2-diol;bis(1,1,1,2-tetrafluoropropane-2-sulfonic acid)
PubChem CID87127936
Molecular FormulaC9H16F8O8S2
Molecular Weight468.34 g/mol
Exact Mass468.02
IUPAC Namepropane-1,2-diol;bis(1,1,1,2-tetrafluoropropane-2-sulfonic acid)
SMILESCC(F)(C(F)(F)F)S(=O)(=O)O.CC(F)(C(F)(F)F)S(=O)(=O)O.CC(O)CO
InChIInChI=1S/2C3H4F4O3S.C3H8O2/c2*1-2(4,3(5,6)7)11(8,9)10;1-3(5)2-4/h2*1H3,(H,8,9,10);3-5H,2H2,1H3
InChIKeyMXLAWDGALGGDPZ-UHFFFAOYSA-N
XLogP1.60
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 51.60
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 propane-1,2-diol;bis(1,1,1,2-tetrafluoropropane-2-sulfonic acid)?
The IUPAC name of propane-1,2-diol;bis(1,1,1,2-tetrafluoropropane-2-sulfonic acid) (CID 87127936) is propane-1,2-diol;bis(1,1,1,2-tetrafluoropropane-2-sulfonic acid).
What is the SMILES notation for propane-1,2-diol;bis(1,1,1,2-tetrafluoropropane-2-sulfonic acid)?
The canonical SMILES for propane-1,2-diol;bis(1,1,1,2-tetrafluoropropane-2-sulfonic acid) is CC(F)(C(F)(F)F)S(=O)(=O)O.CC(F)(C(F)(F)F)S(=O)(=O)O.CC(O)CO.
What is the InChIKey of propane-1,2-diol;bis(1,1,1,2-tetrafluoropropane-2-sulfonic acid)?
The InChIKey is MXLAWDGALGGDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H4F4O3S.C3H8O2/c2*1-2(4,3(5,6)7)11(8,9)10;1-3(5)2-4/h2*1H3,(H,8,9,10);3-5H,2H2,1H3.
What are the key properties of propane-1,2-diol;bis(1,1,1,2-tetrafluoropropane-2-sulfonic acid)?
propane-1,2-diol;bis(1,1,1,2-tetrafluoropropane-2-sulfonic acid) has a molecular weight of 468.34 g/mol, XLogP of 1.60, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diol;bis(1,1,1,2-tetrafluoropropane-2-sulfonic acid) is sourced from PubChem (CID 87127936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).