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

C52H44F8O20S4-4 — CID 123912669

IUPACbis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);bis(1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate)
SMILESCC(OC(=O)c1ccc(-c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].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-]
InChIInChI=1S/2C16H14F2O5S.2C10H10F2O5S/c2*1-11(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*2-11H,1H3,(H,20,21,22);2*2-7H,1H3,(H,14,15,16)/p-4
InChIKeyCDSSHKFOIIUAEX-UHFFFAOYSA-J
MW1269.16 g/mol
LogP8.81
Rot. Bonds18

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

bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);bis(1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate) (PubChem CID 123912669) has the molecular formula C52H44F8O20S4-4 and a molecular weight of 1269.16 g/mol. Its IUPAC name is bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);bis(1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate).

Molecular Properties

Compound Namebis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);bis(1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate)
PubChem CID123912669
Molecular FormulaC52H44F8O20S4-4
Molecular Weight1269.16 g/mol
Exact Mass1268.12
IUPAC Namebis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);bis(1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate)
SMILESCC(OC(=O)c1ccc(-c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].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-]
InChIInChI=1S/2C16H14F2O5S.2C10H10F2O5S/c2*1-11(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*2-11H,1H3,(H,20,21,22);2*2-7H,1H3,(H,14,15,16)/p-4
InChIKeyCDSSHKFOIIUAEX-UHFFFAOYSA-J
XLogP8.81
TPSA334.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.16
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);bis(1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate)?
The IUPAC name of bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);bis(1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate) (CID 123912669) is bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);bis(1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate).
What is the SMILES notation for bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);bis(1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate)?
The canonical SMILES for bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);bis(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)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);bis(1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate)?
The InChIKey is CDSSHKFOIIUAEX-UHFFFAOYSA-J. The full InChI is InChI=1S/2C16H14F2O5S.2C10H10F2O5S/c2*1-11(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*2-11H,1H3,(H,20,21,22);2*2-7H,1H3,(H,14,15,16)/p-4.
What are the key properties of bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);bis(1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate)?
bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);bis(1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate) has a molecular weight of 1269.16 g/mol, XLogP of 8.81, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-benzoyloxy-1,1-difluoropropane-1-sulfonate);bis(1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate) is sourced from PubChem (CID 123912669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).