2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid

C13H2F24O5S — CID 91283050

IUPAC2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid
SMILESO=C(O)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C13H2F24O5S/c14-2(1(38)39,43(40,41)42)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)37/h(H,38,39)(H,40,41,42)
InChIKeyYADHOXLZJRWQCI-UHFFFAOYSA-N
MW726.17 g/mol
LogP6.54
Rot. Bonds12

About 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid

2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid (PubChem CID 91283050) has the molecular formula C13H2F24O5S and a molecular weight of 726.17 g/mol. Its IUPAC name is 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid.

Molecular Properties

Compound Name2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid
PubChem CID91283050
Molecular FormulaC13H2F24O5S
Molecular Weight726.17 g/mol
Exact Mass725.92
IUPAC Name2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid
SMILESO=C(O)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C13H2F24O5S/c14-2(1(38)39,43(40,41)42)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)37/h(H,38,39)(H,40,41,42)
InChIKeyYADHOXLZJRWQCI-UHFFFAOYSA-N
XLogP6.54
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.17
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid with MolForge

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;trifluoromethanesulfonic acid
CID 87936901
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid;sulfurofluoridic acid
CID 175690078
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 174948636
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-octatriacontafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)icosanoic acid
CID 139774776
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
lithium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 173020254
sodium perfluoroheptanesulfonate
CID 87558139
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
lithium;hydride;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 173098001
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 173196655
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonic acid
CID 87186932
CID 87168941
CID 87168941

Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid?
The IUPAC name of 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid (CID 91283050) is 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid.
What is the SMILES notation for 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid?
The canonical SMILES for 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid is O=C(O)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid?
The InChIKey is YADHOXLZJRWQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2F24O5S/c14-2(1(38)39,43(40,41)42)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)37/h(H,38,39)(H,40,41,42).
What are the key properties of 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid?
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid has a molecular weight of 726.17 g/mol, XLogP of 6.54, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluoro-2-sulfotridecanoic acid is sourced from PubChem (CID 91283050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).