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

C7H16F4O8S2 — CID 87127958

IUPACbis(1,2-difluoroethanesulfonic acid);propane-1,2-diol
SMILESCC(O)CO.O=S(=O)(O)C(F)CF.O=S(=O)(O)C(F)CF
InChIInChI=1S/C3H8O2.2C2H4F2O3S/c1-3(5)2-4;2*3-1-2(4)8(5,6)7/h3-5H,2H2,1H3;2*2H,1H2,(H,5,6,7)
InChIKeyOLUXYBYJFZARBG-UHFFFAOYSA-N
MW368.32 g/mol
LogP-0.36
Rot. Bonds5

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

bis(1,2-difluoroethanesulfonic acid);propane-1,2-diol (PubChem CID 87127958) has the molecular formula C7H16F4O8S2 and a molecular weight of 368.32 g/mol. Its IUPAC name is bis(1,2-difluoroethanesulfonic acid);propane-1,2-diol.

Molecular Properties

Compound Namebis(1,2-difluoroethanesulfonic acid);propane-1,2-diol
PubChem CID87127958
Molecular FormulaC7H16F4O8S2
Molecular Weight368.32 g/mol
Exact Mass368.02
IUPAC Namebis(1,2-difluoroethanesulfonic acid);propane-1,2-diol
SMILESCC(O)CO.O=S(=O)(O)C(F)CF.O=S(=O)(O)C(F)CF
InChIInChI=1S/C3H8O2.2C2H4F2O3S/c1-3(5)2-4;2*3-1-2(4)8(5,6)7/h3-5H,2H2,1H3;2*2H,1H2,(H,5,6,7)
InChIKeyOLUXYBYJFZARBG-UHFFFAOYSA-N
XLogP-0.36
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 5-0.36
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;sulfuric acid
CID 87528272
propane-1,2-diol;sulfuric acid
CID 173459589
propane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)
CID 87128167
propane-1,2-diol
CID 23506506
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
1,2-difluoroethanol;methanesulfonic acid
CID 175310742
ethane-1,1-diol;fluoromethanesulfonic acid
CID 87128075
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
ethane-1,2-diamine;tetrakis(propane-1,2-diol)
CID 19100522

Frequently Asked Questions

What is the IUPAC name of bis(1,2-difluoroethanesulfonic acid);propane-1,2-diol?
The IUPAC name of bis(1,2-difluoroethanesulfonic acid);propane-1,2-diol (CID 87127958) is bis(1,2-difluoroethanesulfonic acid);propane-1,2-diol.
What is the SMILES notation for bis(1,2-difluoroethanesulfonic acid);propane-1,2-diol?
The canonical SMILES for bis(1,2-difluoroethanesulfonic acid);propane-1,2-diol is CC(O)CO.O=S(=O)(O)C(F)CF.O=S(=O)(O)C(F)CF.
What is the InChIKey of bis(1,2-difluoroethanesulfonic acid);propane-1,2-diol?
The InChIKey is OLUXYBYJFZARBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.2C2H4F2O3S/c1-3(5)2-4;2*3-1-2(4)8(5,6)7/h3-5H,2H2,1H3;2*2H,1H2,(H,5,6,7).
What are the key properties of bis(1,2-difluoroethanesulfonic acid);propane-1,2-diol?
bis(1,2-difluoroethanesulfonic acid);propane-1,2-diol has a molecular weight of 368.32 g/mol, XLogP of -0.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-difluoroethanesulfonic acid);propane-1,2-diol is sourced from PubChem (CID 87127958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).