1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid

C16H11F5O5S — CID 23149372

IUPAC1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H11F5O5S/c17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14H,(H,23,24,25)
InChIKeyOLGRZRDHJXECNV-UHFFFAOYSA-N
MW410.32 g/mol
LogP3.92
Rot. Bonds5

About 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid (PubChem CID 23149372) has the molecular formula C16H11F5O5S and a molecular weight of 410.32 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid
PubChem CID23149372
Molecular FormulaC16H11F5O5S
Molecular Weight410.32 g/mol
Exact Mass410.02
IUPAC Name1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H11F5O5S/c17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14H,(H,23,24,25)
InChIKeyOLGRZRDHJXECNV-UHFFFAOYSA-N
XLogP3.92
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-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 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid (CID 23149372) is 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is OLGRZRDHJXECNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5O5S/c17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14H,(H,23,24,25).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 410.32 g/mol, XLogP of 3.92, 5 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-(4-phenylbenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 23149372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).