bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate

C36H31F6O15S3-3 — CID 123264175

About bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate

bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate (PubChem CID 123264175) has the molecular formula C36H31F6O15S3-3 and a molecular weight of 913.82 g/mol. Its IUPAC name is bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate
• PubChem CID: 123264175
• Molecular Formula: C36H31F6O15S3-3
• Molecular Weight: 913.82 g/mol
• Exact Mass: 913.07
• IUPAC Name: bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate
• SMILES: CC(OC(=O)c1ccc(-c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccccc1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccccc1)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C16H14F2O5S.2C10H10F2O5S/c1-11(16(17,18)24(20,21)22)23-15(19)14-9-7-13(8-10-14)12-5-3-2-4-6-12;2*1-7(10(11,12)18(14,15)16)17-9(13)8-5-3-2-4-6-8/h2-11H,1H3,(H,20,21,22);2*2-7H,1H3,(H,14,15,16)/p-3
• InChIKey: CAVMBLZRPKXGGE-UHFFFAOYSA-K
• XLogP: 5.78
• TPSA: 250.50 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.82
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate?

The IUPAC name of bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate (CID 123264175) is bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate.

What is the SMILES notation for bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate?

The canonical SMILES for bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate is CC(OC(=O)c1ccc(-c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccccc1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccccc1)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate?

The InChIKey is CAVMBLZRPKXGGE-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H14F2O5S.2C10H10F2O5S/c1-11(16(17,18)24(20,21)22)23-15(19)14-9-7-13(8-10-14)12-5-3-2-4-6-12;2*1-7(10(11,12)18(14,15)16)17-9(13)8-5-3-2-4-6-8/h2-11H,1H3,(H,20,21,22);2*2-7H,1H3,(H,14,15,16)/p-3.

What are the key properties of bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate?

bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate has a molecular weight of 913.82 g/mol, XLogP of 5.78, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 123264175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).