4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C14H16F4O6S — CID 58031034

IUPAC4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)(C)C(=O)OCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C14H16F4O6S/c1-4-14(2,3)13(19)24-6-5-23-11-7(15)9(17)12(25(20,21)22)10(18)8(11)16/h4-6H2,1-3H3,(H,20,21,22)
InChIKeyLNKOJGPHDWXCTL-UHFFFAOYSA-N
MW388.34 g/mol
LogP2.85
Rot. Bonds7

About 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 58031034) has the molecular formula C14H16F4O6S and a molecular weight of 388.34 g/mol. Its IUPAC name is 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID58031034
Molecular FormulaC14H16F4O6S
Molecular Weight388.34 g/mol
Exact Mass388.06
IUPAC Name4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)(C)C(=O)OCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C14H16F4O6S/c1-4-14(2,3)13(19)24-6-5-23-11-7(15)9(17)12(25(20,21)22)10(18)8(11)16/h4-6H2,1-3H3,(H,20,21,22)
InChIKeyLNKOJGPHDWXCTL-UHFFFAOYSA-N
XLogP2.85
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 58031034) is 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is CCC(C)(C)C(=O)OCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is LNKOJGPHDWXCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O6S/c1-4-14(2,3)13(19)24-6-5-23-11-7(15)9(17)12(25(20,21)22)10(18)8(11)16/h4-6H2,1-3H3,(H,20,21,22).
What are the key properties of 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 388.34 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 58031034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).