(2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate

C20H24O3S — CID 143038078

IUPAC(2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate
SMILESCc1ccccc1OS(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C20H24O3S/c1-12-9-7-8-10-17(12)23-24(21)19-14(3)13(2)18-16(15(19)4)11-20(5,6)22-18/h7-10H,11H2,1-6H3
InChIKeyKTHQEKIKEYPMLO-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.74
Rot. Bonds3

About (2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate

(2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate (PubChem CID 143038078) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is (2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate.

Molecular Properties

Compound Name(2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate
PubChem CID143038078
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Name(2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate
SMILESCc1ccccc1OS(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C20H24O3S/c1-12-9-7-8-10-17(12)23-24(21)19-14(3)13(2)18-16(15(19)4)11-20(5,6)22-18/h7-10H,11H2,1-6H3
InChIKeyKTHQEKIKEYPMLO-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate?
The IUPAC name of (2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate (CID 143038078) is (2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate.
What is the SMILES notation for (2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate?
The canonical SMILES for (2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate is Cc1ccccc1OS(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.
What is the InChIKey of (2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate?
The InChIKey is KTHQEKIKEYPMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3S/c1-12-9-7-8-10-17(12)23-24(21)19-14(3)13(2)18-16(15(19)4)11-20(5,6)22-18/h7-10H,11H2,1-6H3.
What are the key properties of (2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate?
(2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate has a molecular weight of 344.48 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfinate is sourced from PubChem (CID 143038078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).