2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C16H19F5O5S — CID 129070078

IUPAC2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCC(C)c1cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc(C(C)C)c1
InChIInChI=1S/C16H19F5O5S/c1-8(2)10-5-11(9(3)4)7-12(6-10)13(22)26-14(15(17,18)19)16(20,21)27(23,24)25/h5-9,14H,1-4H3,(H,23,24,25)
InChIKeyVKZPEHGRSYSYKL-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.50
Rot. Bonds6

About 2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 129070078) has the molecular formula C16H19F5O5S and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID129070078
Molecular FormulaC16H19F5O5S
Molecular Weight418.38 g/mol
Exact Mass418.09
IUPAC Name2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCC(C)c1cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc(C(C)C)c1
InChIInChI=1S/C16H19F5O5S/c1-8(2)10-5-11(9(3)4)7-12(6-10)13(22)26-14(15(17,18)19)16(20,21)27(23,24)25/h5-9,14H,1-4H3,(H,23,24,25)
InChIKeyVKZPEHGRSYSYKL-UHFFFAOYSA-N
XLogP4.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 129070078) is 2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is CC(C)c1cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc(C(C)C)c1.
What is the InChIKey of 2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is VKZPEHGRSYSYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5O5S/c1-8(2)10-5-11(9(3)4)7-12(6-10)13(22)26-14(15(17,18)19)16(20,21)27(23,24)25/h5-9,14H,1-4H3,(H,23,24,25).
What are the key properties of 2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 418.38 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 129070078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).