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

C20H24O4S — CID 11268414

IUPAC(3-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate
SMILESCc1cccc(OS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)c1
InChIInChI=1S/C20H24O4S/c1-12-8-7-9-16(10-12)24-25(21,22)19-14(3)13(2)18-17(15(19)4)11-20(5,6)23-18/h7-10H,11H2,1-6H3
InChIKeyZVGPNERBVJCCKI-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.40
Rot. Bonds3

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

(3-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate (PubChem CID 11268414) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is (3-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate.

Molecular Properties

Compound Name(3-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate
PubChem CID11268414
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Name(3-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate
SMILESCc1cccc(OS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)c1
InChIInChI=1S/C20H24O4S/c1-12-8-7-9-16(10-12)24-25(21,22)19-14(3)13(2)18-17(15(19)4)11-20(5,6)23-18/h7-10H,11H2,1-6H3
InChIKeyZVGPNERBVJCCKI-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate?
The IUPAC name of (3-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate (CID 11268414) is (3-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate.
What is the SMILES notation for (3-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate?
The canonical SMILES for (3-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate is Cc1cccc(OS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)c1.
What is the InChIKey of (3-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate?
The InChIKey is ZVGPNERBVJCCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4S/c1-12-8-7-9-16(10-12)24-25(21,22)19-14(3)13(2)18-17(15(19)4)11-20(5,6)23-18/h7-10H,11H2,1-6H3.
What are the key properties of (3-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate?
(3-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate has a molecular weight of 360.48 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate is sourced from PubChem (CID 11268414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).