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

C13H17ClO3S — CID 4172279

IUPAC2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride
SMILESCc1c(C)c(S(=O)(=O)Cl)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C13H17ClO3S/c1-7-8(2)12(18(14,15)16)9(3)10-6-13(4,5)17-11(7)10/h6H2,1-5H3
InChIKeyHLJKUZUILACRPQ-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.25
Rot. Bonds1

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

2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride (PubChem CID 4172279) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride.

Molecular Properties

Compound Name2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride
PubChem CID4172279
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Name2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride
SMILESCc1c(C)c(S(=O)(=O)Cl)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C13H17ClO3S/c1-7-8(2)12(18(14,15)16)9(3)10-6-13(4,5)17-11(7)10/h6H2,1-5H3
InChIKeyHLJKUZUILACRPQ-UHFFFAOYSA-N
XLogP3.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methoxy-2,3,6-trimethylbenzenesulfonyl chloride
CID 562787
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-5-methylsulfonyl-3H-1-benzofuran
CID 59223910
2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl isothiocyanate
CID 71653068
2,2,5,7,8-pentamethyl-N-(sulfanylidenemethylidene)-3,4-dihydrochromene-6-sulfonamide
CID 101350234
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
2,3,5-Trimethyl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 60725381

Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride?
The IUPAC name of 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride (CID 4172279) is 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride.
What is the SMILES notation for 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride?
The canonical SMILES for 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride is Cc1c(C)c(S(=O)(=O)Cl)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride?
The InChIKey is HLJKUZUILACRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-7-8(2)12(18(14,15)16)9(3)10-6-13(4,5)17-11(7)10/h6H2,1-5H3.
What are the key properties of 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride?
2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride has a molecular weight of 288.80 g/mol, XLogP of 3.25, 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-3H-1-benzofuran-5-sulfonyl chloride is sourced from PubChem (CID 4172279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).