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

C15H18F4O6S — CID 58030986

IUPAC4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)(C)C(=O)OCCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C15H18F4O6S/c1-4-15(2,3)14(20)25-7-5-6-24-12-8(16)10(18)13(26(21,22)23)11(19)9(12)17/h4-7H2,1-3H3,(H,21,22,23)
InChIKeyZUZACIGZLAAHFO-UHFFFAOYSA-N
MW402.36 g/mol
LogP3.24
Rot. Bonds8

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

4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 58030986) has the molecular formula C15H18F4O6S and a molecular weight of 402.36 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID58030986
Molecular FormulaC15H18F4O6S
Molecular Weight402.36 g/mol
Exact Mass402.08
IUPAC Name4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)(C)C(=O)OCCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C15H18F4O6S/c1-4-15(2,3)14(20)25-7-5-6-24-12-8(16)10(18)13(26(21,22)23)11(19)9(12)17/h4-7H2,1-3H3,(H,21,22,23)
InChIKeyZUZACIGZLAAHFO-UHFFFAOYSA-N
XLogP3.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.24
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-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 58030986) is 4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is CCC(C)(C)C(=O)OCCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is ZUZACIGZLAAHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4O6S/c1-4-15(2,3)14(20)25-7-5-6-24-12-8(16)10(18)13(26(21,22)23)11(19)9(12)17/h4-7H2,1-3H3,(H,21,22,23).
What are the key properties of 4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 402.36 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 58030986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).