potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate

C10H9F12KO5S — CID 58963625

IUPACpotassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.[K+]
InChIInChI=1S/C10H10F12O5S.K/c11-5(12)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)3-27-1-4(23)2-28(24,25)26;/h4-5,23H,1-3H2,(H,24,25,26);/q;+1/p-1
InChIKeyYDVWLYNYAIDVGY-UHFFFAOYSA-M
MW508.32 g/mol
LogP-0.65
Rot. Bonds11

About potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate

potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate (PubChem CID 58963625) has the molecular formula C10H9F12KO5S and a molecular weight of 508.32 g/mol. Its IUPAC name is potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate
PubChem CID58963625
Molecular FormulaC10H9F12KO5S
Molecular Weight508.32 g/mol
Exact Mass507.96
IUPAC Namepotassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.[K+]
InChIInChI=1S/C10H10F12O5S.K/c11-5(12)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)3-27-1-4(23)2-28(24,25)26;/h4-5,23H,1-3H2,(H,24,25,26);/q;+1/p-1
InChIKeyYDVWLYNYAIDVGY-UHFFFAOYSA-M
XLogP-0.65
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.32
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate with MolForge

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Related Compounds

5-[2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-hydroxypentane-1-sulfonic acid
CID 18359607
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonic acid
CID 20466378
(4R)-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-hydroxypentane-1-sulfonic acid
CID 21967263
Sodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate
CID 23707429
3-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid
CID 58963626

Frequently Asked Questions

What is the IUPAC name of potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate?
The IUPAC name of potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate (CID 58963625) is potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate?
The canonical SMILES for potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate is O=S(=O)([O-])CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.[K+].
What is the InChIKey of potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate?
The InChIKey is YDVWLYNYAIDVGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10F12O5S.K/c11-5(12)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)3-27-1-4(23)2-28(24,25)26;/h4-5,23H,1-3H2,(H,24,25,26);/q;+1/p-1.
What are the key properties of potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate?
potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate has a molecular weight of 508.32 g/mol, XLogP of -0.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 58963625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).