tert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene

C39H45F3O6S2 — CID 157214417

IUPACtert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene
SMILESCCCCc1ccc(-c2ccc(S(=O)(=O)CC(=O)OC(C)(C)C)cc2)cc1.CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H28O4S.C17H17F3O2S/c1-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)27(24,25)16-21(23)26-22(2,3)4;1-23(21,22)16-10-8-15(9-11-16)14-6-4-13(5-7-14)3-2-12-17(18,19)20/h8-15H,5-7,16H2,1-4H3;4-11H,2-3,12H2,1H3
InChIKeyASGGEYOMUUVQRS-UHFFFAOYSA-N
MW730.91 g/mol
LogP9.45
Rot. Bonds12

About tert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene

tert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene (PubChem CID 157214417) has the molecular formula C39H45F3O6S2 and a molecular weight of 730.91 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene
PubChem CID157214417
Molecular FormulaC39H45F3O6S2
Molecular Weight730.91 g/mol
Exact Mass730.26
IUPAC Nametert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene
SMILESCCCCc1ccc(-c2ccc(S(=O)(=O)CC(=O)OC(C)(C)C)cc2)cc1.CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H28O4S.C17H17F3O2S/c1-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)27(24,25)16-21(23)26-22(2,3)4;1-23(21,22)16-10-8-15(9-11-16)14-6-4-13(5-7-14)3-2-12-17(18,19)20/h8-15H,5-7,16H2,1-4H3;4-11H,2-3,12H2,1H3
InChIKeyASGGEYOMUUVQRS-UHFFFAOYSA-N
XLogP9.45
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.91
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-Methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate
CID 56976542
2,2-Dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
CID 58623089
Tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
CID 58623118
[4'-(3,3,4,4,4-Pentafluoro-butyl)-biphenyl-4-sulfonyl]-acetic acid tert-butyl ester
CID 58623148
2,2-Dimethylpropyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate
CID 58623183
Tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate
CID 58623251
[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenylsulfanylacetate
CID 68234006
4-Tert-butylphenyldiphenylsulfonium 2-pivaloyloxy-1,1-difluoroethanesulfonate
CID 86632754
[2-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate
CID 87118524
(4-Tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 87123727
(4-Tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-methoxy-2-oxoethanesulfonate
CID 87123788
1,1-Difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 87123921

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene?
The IUPAC name of tert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene (CID 157214417) is tert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene.
What is the SMILES notation for tert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene?
The canonical SMILES for tert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene is CCCCc1ccc(-c2ccc(S(=O)(=O)CC(=O)OC(C)(C)C)cc2)cc1.CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene?
The InChIKey is ASGGEYOMUUVQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S.C17H17F3O2S/c1-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)27(24,25)16-21(23)26-22(2,3)4;1-23(21,22)16-10-8-15(9-11-16)14-6-4-13(5-7-14)3-2-12-17(18,19)20/h8-15H,5-7,16H2,1-4H3;4-11H,2-3,12H2,1H3.
What are the key properties of tert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene?
tert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene has a molecular weight of 730.91 g/mol, XLogP of 9.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-butylphenyl)phenyl]sulfonylacetate;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene is sourced from PubChem (CID 157214417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).