propane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)

C7H14F6O8S2 — CID 87128058

IUPACpropane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)
SMILESCC(O)CO.O=S(=O)(O)CC(F)(F)F.O=S(=O)(O)CC(F)(F)F
InChIInChI=1S/C3H8O2.2C2H3F3O3S/c1-3(5)2-4;2*3-2(4,5)1-9(6,7)8/h3-5H,2H2,1H3;2*1H2,(H,6,7,8)
InChIKeyBXSCSHVPGYLWCE-UHFFFAOYSA-N
MW404.30 g/mol
LogP0.23
Rot. Bonds3

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

propane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid) (PubChem CID 87128058) has the molecular formula C7H14F6O8S2 and a molecular weight of 404.30 g/mol. Its IUPAC name is propane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid).

Molecular Properties

Compound Namepropane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)
PubChem CID87128058
Molecular FormulaC7H14F6O8S2
Molecular Weight404.30 g/mol
Exact Mass404.00
IUPAC Namepropane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)
SMILESCC(O)CO.O=S(=O)(O)CC(F)(F)F.O=S(=O)(O)CC(F)(F)F
InChIInChI=1S/C3H8O2.2C2H3F3O3S/c1-3(5)2-4;2*3-2(4,5)1-9(6,7)8/h3-5H,2H2,1H3;2*1H2,(H,6,7,8)
InChIKeyBXSCSHVPGYLWCE-UHFFFAOYSA-N
XLogP0.23
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 50.23
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(2,2,2-trifluoroethanesulfonic acid)?
The IUPAC name of propane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid) (CID 87128058) is propane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid).
What is the SMILES notation for propane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)?
The canonical SMILES for propane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid) is CC(O)CO.O=S(=O)(O)CC(F)(F)F.O=S(=O)(O)CC(F)(F)F.
What is the InChIKey of propane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)?
The InChIKey is BXSCSHVPGYLWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.2C2H3F3O3S/c1-3(5)2-4;2*3-2(4,5)1-9(6,7)8/h3-5H,2H2,1H3;2*1H2,(H,6,7,8).
What are the key properties of propane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)?
propane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid) has a molecular weight of 404.30 g/mol, XLogP of 0.23, 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(2,2,2-trifluoroethanesulfonic acid) is sourced from PubChem (CID 87128058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).