(4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C24H31BO5S — CID 142346571

IUPAC(4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCc1ccc(C(=O)c2ccc(CS(=O)(=O)C(C)C)cc2B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C24H31BO5S/c1-16(2)31(27,28)15-18-10-13-20(22(26)19-11-8-17(3)9-12-19)21(14-18)25-29-23(4,5)24(6,7)30-25/h8-14,16H,15H2,1-7H3
InChIKeyMNYRDAJDGRZLQQ-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.85
Rot. Bonds6

About (4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

(4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 142346571) has the molecular formula C24H31BO5S and a molecular weight of 442.39 g/mol. Its IUPAC name is (4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID142346571
Molecular FormulaC24H31BO5S
Molecular Weight442.39 g/mol
Exact Mass442.20
IUPAC Name(4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCc1ccc(C(=O)c2ccc(CS(=O)(=O)C(C)C)cc2B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C24H31BO5S/c1-16(2)31(27,28)15-18-10-13-20(22(26)19-11-8-17(3)9-12-19)21(14-18)25-29-23(4,5)24(6,7)30-25/h8-14,16H,15H2,1-7H3
InChIKeyMNYRDAJDGRZLQQ-UHFFFAOYSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of (4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 142346571) is (4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for (4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for (4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is Cc1ccc(C(=O)c2ccc(CS(=O)(=O)C(C)C)cc2B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of (4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is MNYRDAJDGRZLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BO5S/c1-16(2)31(27,28)15-18-10-13-20(22(26)19-11-8-17(3)9-12-19)21(14-18)25-29-23(4,5)24(6,7)30-25/h8-14,16H,15H2,1-7H3.
What are the key properties of (4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
(4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 442.39 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-(propan-2-ylsulfonylmethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 142346571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).