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

C6H12F6O8S2 — CID 87292403

IUPACethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)
SMILESO=S(=O)(O)CC(F)(F)F.O=S(=O)(O)CC(F)(F)F.OCCO
InChIInChI=1S/2C2H3F3O3S.C2H6O2/c2*3-2(4,5)1-9(6,7)8;3-1-2-4/h2*1H2,(H,6,7,8);3-4H,1-2H2
InChIKeyXMDKXXMYPCPOOZ-UHFFFAOYSA-N
MW390.28 g/mol
LogP-0.16
Rot. Bonds3

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

ethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid) (PubChem CID 87292403) has the molecular formula C6H12F6O8S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is ethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid).

Molecular Properties

Compound Nameethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)
PubChem CID87292403
Molecular FormulaC6H12F6O8S2
Molecular Weight390.28 g/mol
Exact Mass389.99
IUPAC Nameethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)
SMILESO=S(=O)(O)CC(F)(F)F.O=S(=O)(O)CC(F)(F)F.OCCO
InChIInChI=1S/2C2H3F3O3S.C2H6O2/c2*3-2(4,5)1-9(6,7)8;3-1-2-4/h2*1H2,(H,6,7,8);3-4H,1-2H2
InChIKeyXMDKXXMYPCPOOZ-UHFFFAOYSA-N
XLogP-0.16
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 5-0.16
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

2,2,2-trifluoroethanesulfonic acid;hydrochloride
CID 88652100
propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid)
CID 173057629
ethanesulfonyl chloride;2,2,2-trifluoroethanesulfonic acid
CID 162214808
sulfuric acid;2,2,2-trifluoroethanol
CID 172737792
9H-fluorene;2,2,2-trifluoroethanesulfonic acid
CID 160817133
2,2,2-trifluoroethanesulfonyl fluoride
CID 12929868
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid
CID 18945752
2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide
CID 162606518
2,2,2-trifluoroethanesulfonyl iodide
CID 147408811
ethane-1,1,1,2-tetrasulfonic acid
CID 22184362
hydroxymethanesulfonic acid
CID 6411
hydroxymethanesulfonic acid
CID 162227916

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)?
The IUPAC name of ethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid) (CID 87292403) is ethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid).
What is the SMILES notation for ethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)?
The canonical SMILES for ethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid) is O=S(=O)(O)CC(F)(F)F.O=S(=O)(O)CC(F)(F)F.OCCO.
What is the InChIKey of ethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)?
The InChIKey is XMDKXXMYPCPOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H3F3O3S.C2H6O2/c2*3-2(4,5)1-9(6,7)8;3-1-2-4/h2*1H2,(H,6,7,8);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)?
ethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid) has a molecular weight of 390.28 g/mol, XLogP of -0.16, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid) is sourced from PubChem (CID 87292403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).