1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene

C37H42Cl2O4S — CID 143966310

About 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene

1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene (PubChem CID 143966310) has the molecular formula C37H42Cl2O4S and a molecular weight of 653.71 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene.

Molecular Properties

• Compound Name: 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene
• PubChem CID: 143966310
• Molecular Formula: C37H42Cl2O4S
• Molecular Weight: 653.71 g/mol
• Exact Mass: 652.22
• IUPAC Name: 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene
• SMILES: CC(C)(C)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)c(CCl)c2)cc1CCl
• InChI: InChI=1S/C37H42Cl2O4S/c1-35(2,3)27-9-15-31(16-10-27)44(40,41)32-17-13-30(14-18-32)42-33-19-11-28(21-25(33)23-38)37(7,8)29-12-20-34(26(22-29)24-39)43-36(4,5)6/h9-22H,23-24H2,1-8H3
• InChIKey: SLVPWCONAUQAFR-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene?

The IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene (CID 143966310) is 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene.

What is the SMILES notation for 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene?

The canonical SMILES for 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene is CC(C)(C)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)c(CCl)c2)cc1CCl.

What is the InChIKey of 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene?

The InChIKey is SLVPWCONAUQAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42Cl2O4S/c1-35(2,3)27-9-15-31(16-10-27)44(40,41)32-17-13-30(14-18-32)42-33-19-11-28(21-25(33)23-38)37(7,8)29-12-20-34(26(22-29)24-39)43-36(4,5)6/h9-22H,23-24H2,1-8H3.

What are the key properties of 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene?

1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene has a molecular weight of 653.71 g/mol, XLogP of 10.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene is sourced from PubChem (CID 143966310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).