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

C17H24O4S — CID 10805931

IUPAC1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfonylethanone
SMILESCC(C)(C)c1cc(C(=O)CS(C)(=O)=O)cc2c1OCC2(C)C
InChIInChI=1S/C17H24O4S/c1-16(2,3)12-7-11(14(18)9-22(6,19)20)8-13-15(12)21-10-17(13,4)5/h7-8H,9-10H2,1-6H3
InChIKeyLYDKJGQLGATSPK-UHFFFAOYSA-N
MW324.44 g/mol
LogP2.88
Rot. Bonds3

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

1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfonylethanone (PubChem CID 10805931) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfonylethanone
PubChem CID10805931
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfonylethanone
SMILESCC(C)(C)c1cc(C(=O)CS(C)(=O)=O)cc2c1OCC2(C)C
InChIInChI=1S/C17H24O4S/c1-16(2,3)12-7-11(14(18)9-22(6,19)20)8-13-15(12)21-10-17(13,4)5/h7-8H,9-10H2,1-6H3
InChIKeyLYDKJGQLGATSPK-UHFFFAOYSA-N
XLogP2.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-yl)-hex-5-yn-1-one
CID 15153337
Pgv-20229
CID 9861661
1-(7-Tert-butyl-3,3-dimethyl-2,3-dihydrobenzo[b]furan-5-yl)-3-chloro-3-methylbutan-1-one
CID 10381501
1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-yl)-pentan-1-one
CID 10493616
1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-yl)-hexan-1-one
CID 10494600
1-(7-Tert-butyl-3,3-dimethyl-2,3-dihydrobenzofuran-5-yl)butan-1-one
CID 10516483
(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-yl)-thiophen-2-yl-methanone
CID 10757665
(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-yl)-phenyl-methanone
CID 10852345
1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-yl)-2-cyclopropylmethylsulfanyl-ethanone
CID 10592721
(E)-1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-yl)-4-cyclopropyl-but-2-en-1-one
CID 10781432
[4-(1-Benzofuran-5-yl)phenyl] propane-1-sulfonate
CID 155520260
[4-(1-Benzofuran-5-yl)phenyl] ethanesulfonate
CID 155558376

Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfonylethanone?
The IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfonylethanone (CID 10805931) is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfonylethanone.
What is the SMILES notation for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfonylethanone?
The canonical SMILES for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfonylethanone is CC(C)(C)c1cc(C(=O)CS(C)(=O)=O)cc2c1OCC2(C)C.
What is the InChIKey of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfonylethanone?
The InChIKey is LYDKJGQLGATSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-16(2,3)12-7-11(14(18)9-22(6,19)20)8-13-15(12)21-10-17(13,4)5/h7-8H,9-10H2,1-6H3.
What are the key properties of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfonylethanone?
1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfonylethanone has a molecular weight of 324.44 g/mol, XLogP of 2.88, 3 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-methylsulfonylethanone is sourced from PubChem (CID 10805931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).