2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran

C14H20O3S — CID 59223910

IUPAC2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran
SMILESCc1c(C)c(S(C)(=O)=O)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C14H20O3S/c1-8-9(2)13(18(6,15)16)10(3)11-7-14(4,5)17-12(8)11/h7H2,1-6H3
InChIKeyWOEAIAMHTQWAOM-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.73
Rot. Bonds1

About 2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran

2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran (PubChem CID 59223910) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran.

Molecular Properties

Compound Name2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran
PubChem CID59223910
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran
SMILESCc1c(C)c(S(C)(=O)=O)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C14H20O3S/c1-8-9(2)13(18(6,15)16)10(3)11-7-14(4,5)17-12(8)11/h7H2,1-6H3
InChIKeyWOEAIAMHTQWAOM-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonyl chloride
CID 4172279
2,2,5,7,8-Pentamethyl-chromane-6-sulfonyl chloride
CID 4374440
2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-sulfonamide
CID 11437140
2,2,5,7,8-Pentamethyl-3,4-dihydrochromene-6-sulfinate
CID 22184404
2,2,5,7,8-Pentamethyl-3,4-dihydro-2H-1-benzopyran-6-sulfonamide
CID 23221174
2,2,5,7,8-Pentamethyl-6-methylsulfonyl-3,4-dihydrochromene
CID 53780053
2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl isothiocyanate
CID 71653068
2,2,5,7,8-Pentamethylchroman-6-sulfonyl sodium
CID 129661679
N-[bis(methylsulfanyl)methylidene]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide
CID 178411186
2,2,4,6,7-Pentamethyl-2,3-dihydro-1-benzofuran-5-sulfonyl fluoride
CID 168432576
(3-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate
CID 11268414
(2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate
CID 11382849

Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran?
The IUPAC name of 2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran (CID 59223910) is 2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran.
What is the SMILES notation for 2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran?
The canonical SMILES for 2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran is Cc1c(C)c(S(C)(=O)=O)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of 2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran?
The InChIKey is WOEAIAMHTQWAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-8-9(2)13(18(6,15)16)10(3)11-7-14(4,5)17-12(8)11/h7H2,1-6H3.
What are the key properties of 2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran?
2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran has a molecular weight of 268.38 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran is sourced from PubChem (CID 59223910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).