4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid

C16H21F3O5S — CID 89374138

IUPAC4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid
SMILESCCC(CC(C)(C)C(=O)OCC(F)(F)F)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H21F3O5S/c1-4-11(12-5-7-13(8-6-12)25(21,22)23)9-15(2,3)14(20)24-10-16(17,18)19/h5-8,11H,4,9-10H2,1-3H3,(H,21,22,23)
InChIKeyQYDBWUDSDMZUDV-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.95
Rot. Bonds7

About 4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid

4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid (PubChem CID 89374138) has the molecular formula C16H21F3O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is 4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid
PubChem CID89374138
Molecular FormulaC16H21F3O5S
Molecular Weight382.40 g/mol
Exact Mass382.11
IUPAC Name4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid
SMILESCCC(CC(C)(C)C(=O)OCC(F)(F)F)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H21F3O5S/c1-4-11(12-5-7-13(8-6-12)25(21,22)23)9-15(2,3)14(20)24-10-16(17,18)19/h5-8,11H,4,9-10H2,1-3H3,(H,21,22,23)
InChIKeyQYDBWUDSDMZUDV-UHFFFAOYSA-N
XLogP3.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid?
The IUPAC name of 4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid (CID 89374138) is 4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid?
The canonical SMILES for 4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid is CCC(CC(C)(C)C(=O)OCC(F)(F)F)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid?
The InChIKey is QYDBWUDSDMZUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O5S/c1-4-11(12-5-7-13(8-6-12)25(21,22)23)9-15(2,3)14(20)24-10-16(17,18)19/h5-8,11H,4,9-10H2,1-3H3,(H,21,22,23).
What are the key properties of 4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid?
4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid has a molecular weight of 382.40 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid is sourced from PubChem (CID 89374138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).