1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid

C9H14F6O8S2 — CID 175014892

IUPAC1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid
SMILESCC(C(F)(F)F)(C(O)(CCO)CC(C(F)(F)F)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H14F6O8S2/c1-6(9(13,14)15,25(21,22)23)7(17,2-3-16)4-5(8(10,11)12)24(18,19)20/h5,16-17H,2-4H2,1H3,(H,18,19,20)(H,21,22,23)
InChIKeyIFKNWCUNPPEFPE-UHFFFAOYSA-N
MW428.33 g/mol
LogP0.52
Rot. Bonds7

About 1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid

1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid (PubChem CID 175014892) has the molecular formula C9H14F6O8S2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid.

Molecular Properties

Compound Name1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid
PubChem CID175014892
Molecular FormulaC9H14F6O8S2
Molecular Weight428.33 g/mol
Exact Mass428.00
IUPAC Name1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid
SMILESCC(C(F)(F)F)(C(O)(CCO)CC(C(F)(F)F)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H14F6O8S2/c1-6(9(13,14)15,25(21,22)23)7(17,2-3-16)4-5(8(10,11)12)24(18,19)20/h5,16-17H,2-4H2,1H3,(H,18,19,20)(H,21,22,23)
InChIKeyIFKNWCUNPPEFPE-UHFFFAOYSA-N
XLogP0.52
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 50.52
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid?
The IUPAC name of 1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid (CID 175014892) is 1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid.
What is the SMILES notation for 1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid?
The canonical SMILES for 1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid is CC(C(F)(F)F)(C(O)(CCO)CC(C(F)(F)F)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid?
The InChIKey is IFKNWCUNPPEFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O8S2/c1-6(9(13,14)15,25(21,22)23)7(17,2-3-16)4-5(8(10,11)12)24(18,19)20/h5,16-17H,2-4H2,1H3,(H,18,19,20)(H,21,22,23).
What are the key properties of 1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid?
1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid has a molecular weight of 428.33 g/mol, XLogP of 0.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid is sourced from PubChem (CID 175014892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).