1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid

C16H14F2O5S — CID 58226282

IUPAC1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid
SMILESCC(OC(=O)c1ccc(-c2ccccc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H14F2O5S/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/h2-11H,1H3,(H,20,21,22)
InChIKeySOMJABDNVTTXRM-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.38
Rot. Bonds5

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

1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid (PubChem CID 58226282) has the molecular formula C16H14F2O5S and a molecular weight of 356.35 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid
PubChem CID58226282
Molecular FormulaC16H14F2O5S
Molecular Weight356.35 g/mol
Exact Mass356.05
IUPAC Name1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid
SMILESCC(OC(=O)c1ccc(-c2ccccc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H14F2O5S/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/h2-11H,1H3,(H,20,21,22)
InChIKeySOMJABDNVTTXRM-UHFFFAOYSA-N
XLogP3.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.38
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-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid (CID 58226282) is 1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid is CC(OC(=O)c1ccc(-c2ccccc2)cc1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is SOMJABDNVTTXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O5S/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/h2-11H,1H3,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid?
1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 356.35 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 58226282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).