2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate

C23H25F5O4S — CID 58623183

IUPAC2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate
SMILESCC(C)(C)COC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H25F5O4S/c1-21(2,3)15-32-20(29)14-33(30,31)19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-13-22(24,25)23(26,27)28/h4-11H,12-15H2,1-3H3
InChIKeyRMNKPYPVDBVXFR-UHFFFAOYSA-N
MW492.51 g/mol
LogP5.85
Rot. Bonds8

About 2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate

2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate (PubChem CID 58623183) has the molecular formula C23H25F5O4S and a molecular weight of 492.51 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate
PubChem CID58623183
Molecular FormulaC23H25F5O4S
Molecular Weight492.51 g/mol
Exact Mass492.14
IUPAC Name2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate
SMILESCC(C)(C)COC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H25F5O4S/c1-21(2,3)15-32-20(29)14-33(30,31)19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-13-22(24,25)23(26,27)28/h4-11H,12-15H2,1-3H3
InChIKeyRMNKPYPVDBVXFR-UHFFFAOYSA-N
XLogP5.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
2-Fluoro-2-(4-phenylphenyl)sulfonylacetic acid
CID 515127
3-[4'-(2-Ethoxycarbonyl-ethanesulfonyl)-biphenyl-4-sulfonyl]-propionic acid ethyl ester
CID 3092021
Methyl 3-((4-trifluoromethylphenyl)sulfonyl)propanoate
CID 106584531
1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene
CID 138985204
[(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate
CID 154713336
1-[2-(4-Tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene
CID 154714008
[1-(2'-Fluoro-4-biphenylyl)-ethylsulfinyl]-acetic acid-n-butyl ester
CID 20348771
[1-(2'-Fluoro-4-biphenylyl)-ethylsulfinyl]-acetic acid (2-methoxy-ethyl)-ester
CID 21496259
1-Methoxy-3-[[4'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]sulfonyl]-2-propanone
CID 21700064
(+/-)-1-Methoxy-3-[[4'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]sulfonyl]-2-propanol
CID 21700096
Ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate
CID 23047902

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate?
The IUPAC name of 2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate (CID 58623183) is 2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate?
The canonical SMILES for 2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate is CC(C)(C)COC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate?
The InChIKey is RMNKPYPVDBVXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5O4S/c1-21(2,3)15-32-20(29)14-33(30,31)19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-13-22(24,25)23(26,27)28/h4-11H,12-15H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate?
2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate has a molecular weight of 492.51 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate is sourced from PubChem (CID 58623183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).