propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)

C7H12F8O8S2 — CID 87127924

IUPACpropane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)
SMILESO=S(=O)(O)C(F)C(F)(F)F.O=S(=O)(O)C(F)C(F)(F)F.OCCCO
InChIInChI=1S/C3H8O2.2C2H2F4O3S/c4-2-1-3-5;2*3-1(2(4,5)6)10(7,8)9/h4-5H,1-3H2;2*1H,(H,7,8,9)
InChIKeyFPTZYPQHUXRBQU-UHFFFAOYSA-N
MW440.28 g/mol
LogP0.83
Rot. Bonds4

About propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)

propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid) (PubChem CID 87127924) has the molecular formula C7H12F8O8S2 and a molecular weight of 440.28 g/mol. Its IUPAC name is propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid).

Molecular Properties

Compound Namepropane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)
PubChem CID87127924
Molecular FormulaC7H12F8O8S2
Molecular Weight440.28 g/mol
Exact Mass439.98
IUPAC Namepropane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)
SMILESO=S(=O)(O)C(F)C(F)(F)F.O=S(=O)(O)C(F)C(F)(F)F.OCCCO
InChIInChI=1S/C3H8O2.2C2H2F4O3S/c4-2-1-3-5;2*3-1(2(4,5)6)10(7,8)9/h4-5H,1-3H2;2*1H,(H,7,8,9)
InChIKeyFPTZYPQHUXRBQU-UHFFFAOYSA-N
XLogP0.83
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 50.83
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-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)
CID 87128167
1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid
CID 134206529
propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid)
CID 87128295
ethanesulfonic acid;propane-1,3-diol
CID 87127973
fluoro(sulfanyl)methanesulfonic acid
CID 175256377
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid
CID 134206322
lithium 1,2,2,2-tetrafluoroethanesulfonate
CID 174226191
2-hydroxyethane-1,1-disulfonic acid
CID 18781737
sulfuric acid;2,2,2-trifluoroethanol
CID 172737792
1,2,2,2-tetrafluoroethylsulfonyl 1,2,2,2-tetrafluoroethanesulfonate
CID 87660281
sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
CID 160759853
1,7,7,7-tetrafluoroheptane-1-sulfonic acid
CID 141491980

Frequently Asked Questions

What is the IUPAC name of propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)?
The IUPAC name of propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid) (CID 87127924) is propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid).
What is the SMILES notation for propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)?
The canonical SMILES for propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid) is O=S(=O)(O)C(F)C(F)(F)F.O=S(=O)(O)C(F)C(F)(F)F.OCCCO.
What is the InChIKey of propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)?
The InChIKey is FPTZYPQHUXRBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.2C2H2F4O3S/c4-2-1-3-5;2*3-1(2(4,5)6)10(7,8)9/h4-5H,1-3H2;2*1H,(H,7,8,9).
What are the key properties of propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)?
propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid) has a molecular weight of 440.28 g/mol, XLogP of 0.83, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid) is sourced from PubChem (CID 87127924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).