ethane-1,1-diol;fluoromethanesulfonic acid

C4H12F2O8S2 — CID 87128075

IUPACethane-1,1-diol;fluoromethanesulfonic acid
SMILESCC(O)O.O=S(=O)(O)CF.O=S(=O)(O)CF
InChIInChI=1S/C2H6O2.2CH3FO3S/c1-2(3)4;2*2-1-6(3,4)5/h2-4H,1H3;2*1H2,(H,3,4,5)
InChIKeyZOLORPJXTKULLO-UHFFFAOYSA-N
MW290.26 g/mol
LogP-1.08
Rot. Bonds2

About ethane-1,1-diol;fluoromethanesulfonic acid

ethane-1,1-diol;fluoromethanesulfonic acid (PubChem CID 87128075) has the molecular formula C4H12F2O8S2 and a molecular weight of 290.26 g/mol. Its IUPAC name is ethane-1,1-diol;fluoromethanesulfonic acid.

Molecular Properties

Compound Nameethane-1,1-diol;fluoromethanesulfonic acid
PubChem CID87128075
Molecular FormulaC4H12F2O8S2
Molecular Weight290.26 g/mol
Exact Mass289.99
IUPAC Nameethane-1,1-diol;fluoromethanesulfonic acid
SMILESCC(O)O.O=S(=O)(O)CF.O=S(=O)(O)CF
InChIInChI=1S/C2H6O2.2CH3FO3S/c1-2(3)4;2*2-1-6(3,4)5/h2-4H,1H3;2*1H2,(H,3,4,5)
InChIKeyZOLORPJXTKULLO-UHFFFAOYSA-N
XLogP-1.08
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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propane-1,2-diol;sulfuric acid
CID 87528272
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bis(1,2-difluoroethanesulfonic acid);propane-1,2-diol
CID 87127958
2,3-bis(sulfanyl)butane-1-sulfonic acid
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2-amino-3-hydroxybutane-1-sulfonic acid
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1-fluoroethoxymethanesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of ethane-1,1-diol;fluoromethanesulfonic acid?
The IUPAC name of ethane-1,1-diol;fluoromethanesulfonic acid (CID 87128075) is ethane-1,1-diol;fluoromethanesulfonic acid.
What is the SMILES notation for ethane-1,1-diol;fluoromethanesulfonic acid?
The canonical SMILES for ethane-1,1-diol;fluoromethanesulfonic acid is CC(O)O.O=S(=O)(O)CF.O=S(=O)(O)CF.
What is the InChIKey of ethane-1,1-diol;fluoromethanesulfonic acid?
The InChIKey is ZOLORPJXTKULLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O2.2CH3FO3S/c1-2(3)4;2*2-1-6(3,4)5/h2-4H,1H3;2*1H2,(H,3,4,5).
What are the key properties of ethane-1,1-diol;fluoromethanesulfonic acid?
ethane-1,1-diol;fluoromethanesulfonic acid has a molecular weight of 290.26 g/mol, XLogP of -1.08, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-diol;fluoromethanesulfonic acid is sourced from PubChem (CID 87128075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).