4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid

C8H7F7O7S — CID 22157918

IUPAC4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid
SMILESO=C(O)CC(C(=O)OC(F)C(F)(F)C(F)(F)C(F)F)S(=O)(=O)O
InChIInChI=1S/C8H7F7O7S/c9-5(10)7(12,13)8(14,15)6(11)22-4(18)2(1-3(16)17)23(19,20)21/h2,5-6H,1H2,(H,16,17)(H,19,20,21)
InChIKeyPHANAAYJISRCSN-UHFFFAOYSA-N
MW380.19 g/mol
LogP1.09
Rot. Bonds8

About 4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid

4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid (PubChem CID 22157918) has the molecular formula C8H7F7O7S and a molecular weight of 380.19 g/mol. Its IUPAC name is 4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Name4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid
PubChem CID22157918
Molecular FormulaC8H7F7O7S
Molecular Weight380.19 g/mol
Exact Mass379.98
IUPAC Name4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid
SMILESO=C(O)CC(C(=O)OC(F)C(F)(F)C(F)(F)C(F)F)S(=O)(=O)O
InChIInChI=1S/C8H7F7O7S/c9-5(10)7(12,13)8(14,15)6(11)22-4(18)2(1-3(16)17)23(19,20)21/h2,5-6H,1H2,(H,16,17)(H,19,20,21)
InChIKeyPHANAAYJISRCSN-UHFFFAOYSA-N
XLogP1.09
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-sulfobutanedioic acid;hydrate
CID 87187855
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CID 57247480
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CID 173197982
4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 139833959
cyanamide;2-sulfobutanedioic acid
CID 172826907
4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid
CID 87611121
disodium;hydrogen phosphate;2-sulfobutanedioic acid
CID 172737600
4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611372
1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid
CID 101241194
propane-1,2-diamine;bis(2-sulfobutanedioic acid)
CID 23212052
4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid
CID 157095535
2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid
CID 174886730

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid?
The IUPAC name of 4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid (CID 22157918) is 4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for 4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for 4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid is O=C(O)CC(C(=O)OC(F)C(F)(F)C(F)(F)C(F)F)S(=O)(=O)O.
What is the InChIKey of 4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid?
The InChIKey is PHANAAYJISRCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F7O7S/c9-5(10)7(12,13)8(14,15)6(11)22-4(18)2(1-3(16)17)23(19,20)21/h2,5-6H,1H2,(H,16,17)(H,19,20,21).
What are the key properties of 4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid?
4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid has a molecular weight of 380.19 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 22157918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).