propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid)

C9H17F9O12S3 — CID 173057629

IUPACpropane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid)
SMILESO=S(=O)(O)CC(F)(F)F.O=S(=O)(O)CC(F)(F)F.O=S(=O)(O)CC(F)(F)F.OCC(O)CO
InChIInChI=1S/C3H8O3.3C2H3F3O3S/c4-1-3(6)2-5;3*3-2(4,5)1-9(6,7)8/h3-6H,1-2H2;3*1H2,(H,6,7,8)
InChIKeyTVMMIZPTTWWIAE-UHFFFAOYSA-N
MW584.41 g/mol
LogP-0.36
Rot. Bonds5

About propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid)

propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid) (PubChem CID 173057629) has the molecular formula C9H17F9O12S3 and a molecular weight of 584.41 g/mol. Its IUPAC name is propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid).

Molecular Properties

Compound Namepropane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid)
PubChem CID173057629
Molecular FormulaC9H17F9O12S3
Molecular Weight584.41 g/mol
Exact Mass583.97
IUPAC Namepropane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid)
SMILESO=S(=O)(O)CC(F)(F)F.O=S(=O)(O)CC(F)(F)F.O=S(=O)(O)CC(F)(F)F.OCC(O)CO
InChIInChI=1S/C3H8O3.3C2H3F3O3S/c4-1-3(6)2-5;3*3-2(4,5)1-9(6,7)8/h3-6H,1-2H2;3*1H2,(H,6,7,8)
InChIKeyTVMMIZPTTWWIAE-UHFFFAOYSA-N
XLogP-0.36
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.41
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid)?
The IUPAC name of propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid) (CID 173057629) is propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid).
What is the SMILES notation for propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid)?
The canonical SMILES for propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid) is O=S(=O)(O)CC(F)(F)F.O=S(=O)(O)CC(F)(F)F.O=S(=O)(O)CC(F)(F)F.OCC(O)CO.
What is the InChIKey of propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid)?
The InChIKey is TVMMIZPTTWWIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.3C2H3F3O3S/c4-1-3(6)2-5;3*3-2(4,5)1-9(6,7)8/h3-6H,1-2H2;3*1H2,(H,6,7,8).
What are the key properties of propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid)?
propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid) has a molecular weight of 584.41 g/mol, XLogP of -0.36, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid) is sourced from PubChem (CID 173057629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).