3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid

C10H10F12O5S — CID 58963626

IUPAC3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C10H10F12O5S/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)
InChIKeyQTWBKWMSHRVUDB-UHFFFAOYSA-N
MW470.23 g/mol
LogP2.69
Rot. Bonds11

About 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid

3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid (PubChem CID 58963626) has the molecular formula C10H10F12O5S and a molecular weight of 470.23 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid
PubChem CID58963626
Molecular FormulaC10H10F12O5S
Molecular Weight470.23 g/mol
Exact Mass470.01
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C10H10F12O5S/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)
InChIKeyQTWBKWMSHRVUDB-UHFFFAOYSA-N
XLogP2.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.23
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid (CID 58963626) is 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid 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.
What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid?
The InChIKey is QTWBKWMSHRVUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F12O5S/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).
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid?
3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid has a molecular weight of 470.23 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 58963626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).