(5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate

C88H99BrN2O20S6 — CID 161258552

About (5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate

(5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 161258552) has the molecular formula C88H99BrN2O20S6 and a molecular weight of 1777.06 g/mol. Its IUPAC name is (5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate
• PubChem CID: 161258552
• Molecular Formula: C88H99BrN2O20S6
• Molecular Weight: 1777.06 g/mol
• Exact Mass: 1774.43
• IUPAC Name: (5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate
• SMILES: COc1cc(C(C)C)c(O)cc1-c1cscn1.COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1-c1cscn1.COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1C(=O)CBr.COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1C(C)=O.COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1
• InChI: InChI=1S/C20H21NO4S2.C19H21BrO5S.C19H22O5S.C17H20O4S.C13H15NO2S/c1-13(2)16-9-19(24-4)17(18-11-26-12-21-18)10-20(16)25-27(22,23)15-7-5-14(3)6-8-15;1-12(2)15-9-18(24-4)16(17(21)11-20)10-19(15)25-26(22,23)14-7-5-13(3)6-8-14;1-12(2)16-10-18(23-5)17(14(4)20)11-19(16)24-25(21,22)15-8-6-13(3)7-9-15;1-12(2)16-11-14(20-4)7-10-17(16)21-22(18,19)15-8-5-13(3)6-9-15;1-8(2)9-5-13(16-3)10(4-12(9)15)11-6-17-7-14-11/h5-13H,1-4H3;5-10,12H,11H2,1-4H3;6-12H,1-5H3;5-12H,1-4H3;4-8,15H,1-3H3
• InChIKey: VCGFEQSZTFUZLG-UHFFFAOYSA-N
• XLogP: 21.13
• TPSA: 299.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1777.06
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate?

The IUPAC name of (5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate (CID 161258552) is (5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate.

What is the SMILES notation for (5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate?

The canonical SMILES for (5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate is COc1cc(C(C)C)c(O)cc1-c1cscn1.COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1-c1cscn1.COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1C(=O)CBr.COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1C(C)=O.COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1.

What is the InChIKey of (5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate?

The InChIKey is VCGFEQSZTFUZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S2.C19H21BrO5S.C19H22O5S.C17H20O4S.C13H15NO2S/c1-13(2)16-9-19(24-4)17(18-11-26-12-21-18)10-20(16)25-27(22,23)15-7-5-14(3)6-8-15;1-12(2)15-9-18(24-4)16(17(21)11-20)10-19(15)25-26(22,23)14-7-5-13(3)6-8-14;1-12(2)16-10-18(23-5)17(14(4)20)11-19(16)24-25(21,22)15-8-6-13(3)7-9-15;1-12(2)16-11-14(20-4)7-10-17(16)21-22(18,19)15-8-5-13(3)6-9-15;1-8(2)9-5-13(16-3)10(4-12(9)15)11-6-17-7-14-11/h5-13H,1-4H3;5-10,12H,11H2,1-4H3;6-12H,1-5H3;5-12H,1-4H3;4-8,15H,1-3H3.

What are the key properties of (5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate?

(5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 1777.06 g/mol, XLogP of 21.13, 27 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 161258552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).