sodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid

C6H6F8NaO8S2+ — CID 54608922

IUPACsodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid
SMILESO=S(=O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)S(=O)(=O)O.[Na+]
InChIInChI=1S/C6H6F8O8S2.Na/c7-3(8,1(15)23(17,18)19)5(11,12)6(13,14)4(9,10)2(16)24(20,21)22;/h1-2,15-16H,(H,17,18,19)(H,20,21,22);/q;+1
InChIKeyUQVQVUGRPSCVKT-UHFFFAOYSA-N
MW445.21 g/mol
LogP-3.06
Rot. Bonds7

About sodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid

sodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid (PubChem CID 54608922) has the molecular formula C6H6F8NaO8S2+ and a molecular weight of 445.21 g/mol. Its IUPAC name is sodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid.

Molecular Properties

Compound Namesodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid
PubChem CID54608922
Molecular FormulaC6H6F8NaO8S2+
Molecular Weight445.21 g/mol
Exact Mass444.93
IUPAC Namesodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid
SMILESO=S(=O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)S(=O)(=O)O.[Na+]
InChIInChI=1S/C6H6F8O8S2.Na/c7-3(8,1(15)23(17,18)19)5(11,12)6(13,14)4(9,10)2(16)24(20,21)22;/h1-2,15-16H,(H,17,18,19)(H,20,21,22);/q;+1
InChIKeyUQVQVUGRPSCVKT-UHFFFAOYSA-N
XLogP-3.06
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.21
LogP ≤ 5-3.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid?
The IUPAC name of sodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid (CID 54608922) is sodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid.
What is the SMILES notation for sodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid?
The canonical SMILES for sodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid is O=S(=O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid?
The InChIKey is UQVQVUGRPSCVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F8O8S2.Na/c7-3(8,1(15)23(17,18)19)5(11,12)6(13,14)4(9,10)2(16)24(20,21)22;/h1-2,15-16H,(H,17,18,19)(H,20,21,22);/q;+1.
What are the key properties of sodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid?
sodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid has a molecular weight of 445.21 g/mol, XLogP of -3.06, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid is sourced from PubChem (CID 54608922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).