1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid

C7H12F4O8S2 — CID 175017944

IUPAC1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid
SMILESO=S(=O)(O)C(F)C(F)C(O)(CCO)C(F)(CF)S(=O)(=O)O
InChIInChI=1S/C7H12F4O8S2/c8-3-7(11,21(17,18)19)6(13,1-2-12)4(9)5(10)20(14,15)16/h4-5,12-13H,1-3H2,(H,14,15,16)(H,17,18,19)
InChIKeyBKNCSHSRXBOVJA-UHFFFAOYSA-N
MW364.29 g/mol
LogP-0.86
Rot. Bonds8

About 1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid

1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid (PubChem CID 175017944) has the molecular formula C7H12F4O8S2 and a molecular weight of 364.29 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid
PubChem CID175017944
Molecular FormulaC7H12F4O8S2
Molecular Weight364.29 g/mol
Exact Mass363.99
IUPAC Name1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid
SMILESO=S(=O)(O)C(F)C(F)C(O)(CCO)C(F)(CF)S(=O)(=O)O
InChIInChI=1S/C7H12F4O8S2/c8-3-7(11,21(17,18)19)6(13,1-2-12)4(9)5(10)20(14,15)16/h4-5,12-13H,1-3H2,(H,14,15,16)(H,17,18,19)
InChIKeyBKNCSHSRXBOVJA-UHFFFAOYSA-N
XLogP-0.86
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 5-0.86
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

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1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid
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fluoro(sulfanyl)methanesulfonic acid
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formonitrile;trifluoromethanesulfonic acid
CID 87573592
1,2-difluoroethanol;methanesulfonic acid
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bis(trifluoromethanesulfonic acid);ytterbium
CID 72641674
platinum;trifluoromethanesulfonic acid
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CID 45051803

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid?
The IUPAC name of 1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid (CID 175017944) is 1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid is O=S(=O)(O)C(F)C(F)C(O)(CCO)C(F)(CF)S(=O)(=O)O.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid?
The InChIKey is BKNCSHSRXBOVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F4O8S2/c8-3-7(11,21(17,18)19)6(13,1-2-12)4(9)5(10)20(14,15)16/h4-5,12-13H,1-3H2,(H,14,15,16)(H,17,18,19).
What are the key properties of 1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid?
1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid has a molecular weight of 364.29 g/mol, XLogP of -0.86, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-hydroxy-3-(2-hydroxyethyl)pentane-1,4-disulfonic acid is sourced from PubChem (CID 175017944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).