1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid

C26H25F3O5S — CID 140543467

IUPAC1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid
SMILESCC(C)(C(c1ccccc1)c1ccccc1)C(F)(C(=O)OCC(F)(F)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C26H25F3O5S/c1-24(2,22(19-12-6-3-7-13-19)20-14-8-4-9-15-20)26(29,21-16-10-5-11-17-21)23(30)34-18-25(27,28)35(31,32)33/h3-17,22H,18H2,1-2H3,(H,31,32,33)
InChIKeyURQRNHFHZZKXRA-UHFFFAOYSA-N
MW506.54 g/mol
LogP5.73
Rot. Bonds9

About 1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid

1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid (PubChem CID 140543467) has the molecular formula C26H25F3O5S and a molecular weight of 506.54 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid
PubChem CID140543467
Molecular FormulaC26H25F3O5S
Molecular Weight506.54 g/mol
Exact Mass506.14
IUPAC Name1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid
SMILESCC(C)(C(c1ccccc1)c1ccccc1)C(F)(C(=O)OCC(F)(F)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C26H25F3O5S/c1-24(2,22(19-12-6-3-7-13-19)20-14-8-4-9-15-20)26(29,21-16-10-5-11-17-21)23(30)34-18-25(27,28)35(31,32)33/h3-17,22H,18H2,1-2H3,(H,31,32,33)
InChIKeyURQRNHFHZZKXRA-UHFFFAOYSA-N
XLogP5.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 55.73
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

2-benzhydryl-3-ethoxy-1,1-difluoro-3-oxo-2-phenylpropane-1-sulfonic acid
CID 87582982
1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid
CID 159099558
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
CID 159099553
CID 86669082
CID 86669082
disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate
CID 172748865
1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528
sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
CID 173069653
1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid
CID 59266970
sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
CID 173069557
ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate
CID 23504088
sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate
CID 158747778

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid (CID 140543467) is 1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid is CC(C)(C(c1ccccc1)c1ccccc1)C(F)(C(=O)OCC(F)(F)S(=O)(=O)O)c1ccccc1.
What is the InChIKey of 1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid?
The InChIKey is URQRNHFHZZKXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O5S/c1-24(2,22(19-12-6-3-7-13-19)20-14-8-4-9-15-20)26(29,21-16-10-5-11-17-21)23(30)34-18-25(27,28)35(31,32)33/h3-17,22H,18H2,1-2H3,(H,31,32,33).
What are the key properties of 1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid?
1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid has a molecular weight of 506.54 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid is sourced from PubChem (CID 140543467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).