1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid

C17H29F5O5S — CID 89404274

IUPAC1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid
SMILESCCC(C)(C)CC(C)(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(C)(C)CC
InChIInChI=1S/C17H29F5O5S/c1-8-13(3,4)10-15(7,14(5,6)9-2)12(23)27-11(16(18,19)20)17(21,22)28(24,25)26/h11H,8-10H2,1-7H3,(H,24,25,26)
InChIKeyDXJSYHMOWOAUIQ-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.21
Rot. Bonds9

About 1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid (PubChem CID 89404274) has the molecular formula C17H29F5O5S and a molecular weight of 440.47 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid
PubChem CID89404274
Molecular FormulaC17H29F5O5S
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid
SMILESCCC(C)(C)CC(C)(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(C)(C)CC
InChIInChI=1S/C17H29F5O5S/c1-8-13(3,4)10-15(7,14(5,6)9-2)12(23)27-11(16(18,19)20)17(21,22)28(24,25)26/h11H,8-10H2,1-7H3,(H,24,25,26)
InChIKeyDXJSYHMOWOAUIQ-UHFFFAOYSA-N
XLogP5.21
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.21
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 1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid (CID 89404274) is 1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid is CCC(C)(C)CC(C)(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(C)(C)CC.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid?
The InChIKey is DXJSYHMOWOAUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F5O5S/c1-8-13(3,4)10-15(7,14(5,6)9-2)12(23)27-11(16(18,19)20)17(21,22)28(24,25)26/h11H,8-10H2,1-7H3,(H,24,25,26).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid has a molecular weight of 440.47 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 89404274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).