1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone

C20H28O4S — CID 10594959

IUPAC1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone
SMILESCC(C)(C)c1cc(C(=O)CS(=O)(=O)CC2CC2)cc2c1OCC2(C)C
InChIInChI=1S/C20H28O4S/c1-19(2,3)15-8-14(9-16-18(15)24-12-20(16,4)5)17(21)11-25(22,23)10-13-6-7-13/h8-9,13H,6-7,10-12H2,1-5H3
InChIKeyVFJATJUXSGULNB-UHFFFAOYSA-N
MW364.51 g/mol
LogP3.66
Rot. Bonds5

About 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone

1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone (PubChem CID 10594959) has the molecular formula C20H28O4S and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone
PubChem CID10594959
Molecular FormulaC20H28O4S
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone
SMILESCC(C)(C)c1cc(C(=O)CS(=O)(=O)CC2CC2)cc2c1OCC2(C)C
InChIInChI=1S/C20H28O4S/c1-19(2,3)15-8-14(9-16-18(15)24-12-20(16,4)5)17(21)11-25(22,23)10-13-6-7-13/h8-9,13H,6-7,10-12H2,1-5H3
InChIKeyVFJATJUXSGULNB-UHFFFAOYSA-N
XLogP3.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone?
The IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone (CID 10594959) is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone.
What is the SMILES notation for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone?
The canonical SMILES for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone is CC(C)(C)c1cc(C(=O)CS(=O)(=O)CC2CC2)cc2c1OCC2(C)C.
What is the InChIKey of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone?
The InChIKey is VFJATJUXSGULNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4S/c1-19(2,3)15-8-14(9-16-18(15)24-12-20(16,4)5)17(21)11-25(22,23)10-13-6-7-13/h8-9,13H,6-7,10-12H2,1-5H3.
What are the key properties of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone?
1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone has a molecular weight of 364.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfonyl)ethanone is sourced from PubChem (CID 10594959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).