2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid

C24H22F2O5S — CID 87582982

IUPAC2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid
SMILESCCOC(=O)C(c1ccccc1)(C(c1ccccc1)c1ccccc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C24H22F2O5S/c1-2-31-22(27)23(20-16-10-5-11-17-20,24(25,26)32(28,29)30)21(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-17,21H,2H2,1H3,(H,28,29,30)
InChIKeyISPSQFSWNYLJKZ-UHFFFAOYSA-N
MW460.50 g/mol
LogP4.80
Rot. Bonds8

About 2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid

2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid (PubChem CID 87582982) has the molecular formula C24H22F2O5S and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid
PubChem CID87582982
Molecular FormulaC24H22F2O5S
Molecular Weight460.50 g/mol
Exact Mass460.12
IUPAC Name2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid
SMILESCCOC(=O)C(c1ccccc1)(C(c1ccccc1)c1ccccc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C24H22F2O5S/c1-2-31-22(27)23(20-16-10-5-11-17-20,24(25,26)32(28,29)30)21(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-17,21H,2H2,1H3,(H,28,29,30)
InChIKeyISPSQFSWNYLJKZ-UHFFFAOYSA-N
XLogP4.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.80
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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Related Compounds

1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid
CID 140543467
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
CID 59639402
ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate
CID 23504088
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate
CID 106487028
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
CID 131880668
CID 131880668

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid?
The IUPAC name of 2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid (CID 87582982) is 2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid.
What is the SMILES notation for 2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid?
The canonical SMILES for 2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid is CCOC(=O)C(c1ccccc1)(C(c1ccccc1)c1ccccc1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid?
The InChIKey is ISPSQFSWNYLJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2O5S/c1-2-31-22(27)23(20-16-10-5-11-17-20,24(25,26)32(28,29)30)21(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-17,21H,2H2,1H3,(H,28,29,30).
What are the key properties of 2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid?
2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid has a molecular weight of 460.50 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid is sourced from PubChem (CID 87582982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).