2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan

C26H27F3O3S — CID 10672243

IUPAC2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan
SMILESCC(C)(C)C#CC1=C(Cc2ccccc2)C(C)(C)OC1(C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27F3O3S/c1-23(2,3)17-16-21-22(18-19-12-8-6-9-13-19)24(4,5)32-25(21,26(27,28)29)33(30,31)20-14-10-7-11-15-20/h6-15H,18H2,1-5H3
InChIKeyVCXWMKRVKGDQKA-UHFFFAOYSA-N
MW476.56 g/mol
LogP6.12
Rot. Bonds4

About 2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan

2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan (PubChem CID 10672243) has the molecular formula C26H27F3O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan
PubChem CID10672243
Molecular FormulaC26H27F3O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan
SMILESCC(C)(C)C#CC1=C(Cc2ccccc2)C(C)(C)OC1(C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27F3O3S/c1-23(2,3)17-16-21-22(18-19-12-8-6-9-13-19)24(4,5)32-25(21,26(27,28)29)33(30,31)20-14-10-7-11-15-20/h6-15H,18H2,1-5H3
InChIKeyVCXWMKRVKGDQKA-UHFFFAOYSA-N
XLogP6.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(Benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene
CID 135070766
(3R)-5-(benzenesulfonyl)-4-(4-fluorophenyl)-3-[2-(trifluoromethylsulfanyl)propan-2-yl]-3,6-dihydro-2H-pyran
CID 168345850
3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan
CID 69329401
3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-2H-furan
CID 69966160
1-[1-(Benzenesulfonyl)cyclopent-3-en-1-yl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
CID 118220913
1-[1-(Benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
CID 118220975
3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan
CID 140988975
4-(4-fluorophenyl)sulfonyl-5-methyl-5-phenyl-2H-furan
CID 175805014
5-methyl-5-phenyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-2H-furan
CID 175805086
2-cyclohexyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2H-furan
CID 154711566
2,2-Dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.5]dec-3-ene
CID 154711754
(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane
CID 10528868

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan?
The IUPAC name of 2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan (CID 10672243) is 2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan.
What is the SMILES notation for 2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan?
The canonical SMILES for 2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan is CC(C)(C)C#CC1=C(Cc2ccccc2)C(C)(C)OC1(C(F)(F)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan?
The InChIKey is VCXWMKRVKGDQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O3S/c1-23(2,3)17-16-21-22(18-19-12-8-6-9-13-19)24(4,5)32-25(21,26(27,28)29)33(30,31)20-14-10-7-11-15-20/h6-15H,18H2,1-5H3.
What are the key properties of 2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan?
2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan has a molecular weight of 476.56 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan is sourced from PubChem (CID 10672243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).