2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate

C23H27F3O4S — CID 58623089

IUPAC2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
SMILESCC(C)(C)COC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H27F3O4S/c1-22(2,3)16-30-21(27)15-31(28,29)20-12-10-19(11-13-20)18-8-6-17(7-9-18)5-4-14-23(24,25)26/h6-13H,4-5,14-16H2,1-3H3
InChIKeyQGWXSFPSKVMJDV-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.60
Rot. Bonds8

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

2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate (PubChem CID 58623089) has the molecular formula C23H27F3O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
PubChem CID58623089
Molecular FormulaC23H27F3O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC Name2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
SMILESCC(C)(C)COC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H27F3O4S/c1-22(2,3)16-30-21(27)15-31(28,29)20-12-10-19(11-13-20)18-8-6-17(7-9-18)5-4-14-23(24,25)26/h6-13H,4-5,14-16H2,1-3H3
InChIKeyQGWXSFPSKVMJDV-UHFFFAOYSA-N
XLogP5.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 13628775
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CID 515127
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
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Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
3-[4'-(2-Ethoxycarbonyl-ethanesulfonyl)-biphenyl-4-sulfonyl]-propionic acid ethyl ester
CID 3092021
Ethyl 2-tosylpropanoate
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Methyl 3-((4-trifluoromethylphenyl)sulfonyl)propanoate
CID 106584531
4-(Difluoro-methanesulfonyl)-4'-heptyl-biphenyl
CID 129658441
1-Methyl-4-[2-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]benzene
CID 138971767
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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?
The IUPAC name of 2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate (CID 58623089) is 2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?
The canonical SMILES for 2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate is CC(C)(C)COC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1.
What is the InChIKey of 2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?
The InChIKey is QGWXSFPSKVMJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O4S/c1-22(2,3)16-30-21(27)15-31(28,29)20-12-10-19(11-13-20)18-8-6-17(7-9-18)5-4-14-23(24,25)26/h6-13H,4-5,14-16H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?
2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate has a molecular weight of 456.53 g/mol, XLogP of 5.60, 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-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate is sourced from PubChem (CID 58623089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).