4-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid

C17H31F3O5S — CID 89412914

IUPAC4-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid
SMILESCCC(C)(C)CC(C(=O)OCCC(F)(C(F)F)S(=O)(=O)O)C(C)(C)CC
InChIInChI=1S/C17H31F3O5S/c1-7-15(3,4)11-12(16(5,6)8-2)13(21)25-10-9-17(20,14(18)19)26(22,23)24/h12,14H,7-11H2,1-6H3,(H,22,23,24)
InChIKeyMCASJWYEMIOKEF-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.62
Rot. Bonds11

About 4-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid

4-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid (PubChem CID 89412914) has the molecular formula C17H31F3O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid.

Molecular Properties

Compound Name4-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid
PubChem CID89412914
Molecular FormulaC17H31F3O5S
Molecular Weight404.49 g/mol
Exact Mass404.18
IUPAC Name4-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid
SMILESCCC(C)(C)CC(C(=O)OCCC(F)(C(F)F)S(=O)(=O)O)C(C)(C)CC
InChIInChI=1S/C17H31F3O5S/c1-7-15(3,4)11-12(16(5,6)8-2)13(21)25-10-9-17(20,14(18)19)26(22,23)24/h12,14H,7-11H2,1-6H3,(H,22,23,24)
InChIKeyMCASJWYEMIOKEF-UHFFFAOYSA-N
XLogP4.62
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.62
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-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid?
The IUPAC name of 4-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid (CID 89412914) is 4-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid.
What is the SMILES notation for 4-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid?
The canonical SMILES for 4-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid is CCC(C)(C)CC(C(=O)OCCC(F)(C(F)F)S(=O)(=O)O)C(C)(C)CC.
What is the InChIKey of 4-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid?
The InChIKey is MCASJWYEMIOKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3O5S/c1-7-15(3,4)11-12(16(5,6)8-2)13(21)25-10-9-17(20,14(18)19)26(22,23)24/h12,14H,7-11H2,1-6H3,(H,22,23,24).
What are the key properties of 4-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid?
4-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid has a molecular weight of 404.49 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid is sourced from PubChem (CID 89412914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).