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

C19H22O4S — CID 11393854

IUPACphenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate
SMILESCc1c(C)c(S(=O)(=O)Oc2ccccc2)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C19H22O4S/c1-12-13(2)18(14(3)16-11-19(4,5)22-17(12)16)24(20,21)23-15-9-7-6-8-10-15/h6-10H,11H2,1-5H3
InChIKeySTRIAHXBNUPHSK-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.09
Rot. Bonds3

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

phenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate (PubChem CID 11393854) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is phenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate.

Molecular Properties

Compound Namephenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate
PubChem CID11393854
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Namephenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate
SMILESCc1c(C)c(S(=O)(=O)Oc2ccccc2)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C19H22O4S/c1-12-13(2)18(14(3)16-11-19(4,5)22-17(12)16)24(20,21)23-15-9-7-6-8-10-15/h6-10H,11H2,1-5H3
InChIKeySTRIAHXBNUPHSK-UHFFFAOYSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate?
The IUPAC name of phenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate (CID 11393854) is phenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate.
What is the SMILES notation for phenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate?
The canonical SMILES for phenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate is Cc1c(C)c(S(=O)(=O)Oc2ccccc2)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of phenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate?
The InChIKey is STRIAHXBNUPHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-12-13(2)18(14(3)16-11-19(4,5)22-17(12)16)24(20,21)23-15-9-7-6-8-10-15/h6-10H,11H2,1-5H3.
What are the key properties of phenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate?
phenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate has a molecular weight of 346.45 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate is sourced from PubChem (CID 11393854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).