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

C7H12F8O8S2 — CID 87128167

IUPACpropane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)
SMILESCC(O)CO.O=S(=O)(O)C(F)C(F)(F)F.O=S(=O)(O)C(F)C(F)(F)F
InChIInChI=1S/C3H8O2.2C2H2F4O3S/c1-3(5)2-4;2*3-1(2(4,5)6)10(7,8)9/h3-5H,2H2,1H3;2*1H,(H,7,8,9)
InChIKeyRHGAEGMDJVIYJR-UHFFFAOYSA-N
MW440.28 g/mol
LogP0.82
Rot. Bonds3

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

propane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid) (PubChem CID 87128167) has the molecular formula C7H12F8O8S2 and a molecular weight of 440.28 g/mol. Its IUPAC name is propane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid).

Molecular Properties

Compound Namepropane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)
PubChem CID87128167
Molecular FormulaC7H12F8O8S2
Molecular Weight440.28 g/mol
Exact Mass439.98
IUPAC Namepropane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)
SMILESCC(O)CO.O=S(=O)(O)C(F)C(F)(F)F.O=S(=O)(O)C(F)C(F)(F)F
InChIInChI=1S/C3H8O2.2C2H2F4O3S/c1-3(5)2-4;2*3-1(2(4,5)6)10(7,8)9/h3-5H,2H2,1H3;2*1H,(H,7,8,9)
InChIKeyRHGAEGMDJVIYJR-UHFFFAOYSA-N
XLogP0.82
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 50.82
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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Related Compounds

propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)
CID 87127924
bis(1,2-difluoroethanesulfonic acid);propane-1,2-diol
CID 87127958
propane-1,2-diol;sulfuric acid
CID 87528272
propane-1,2-diol;sulfuric acid
CID 173459589
propane-1,2-diol
CID 23506506
butane-1,2-diol;bis(trifluoromethanesulfonic acid)
CID 87128154
bis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol
CID 87329577
propane-1,2-diol;1,1,2,2-tetrafluoroethene
CID 174777178
nitroxyl;propane-1,2-diol
CID 175455323
CID 160650971
CID 160650971
propane-1,2-diol;silver
CID 158521790
propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid)
CID 173057629

Frequently Asked Questions

What is the IUPAC name of propane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)?
The IUPAC name of propane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid) (CID 87128167) is propane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid).
What is the SMILES notation for propane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)?
The canonical SMILES for propane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid) is CC(O)CO.O=S(=O)(O)C(F)C(F)(F)F.O=S(=O)(O)C(F)C(F)(F)F.
What is the InChIKey of propane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)?
The InChIKey is RHGAEGMDJVIYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.2C2H2F4O3S/c1-3(5)2-4;2*3-1(2(4,5)6)10(7,8)9/h3-5H,2H2,1H3;2*1H,(H,7,8,9).
What are the key properties of propane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)?
propane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid) has a molecular weight of 440.28 g/mol, XLogP of 0.82, 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(1,2,2,2-tetrafluoroethanesulfonic acid) is sourced from PubChem (CID 87128167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).