bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen

C86H96Br2Cl2O16S2 — CID 161280167

About bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen

bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen (PubChem CID 161280167) has the molecular formula C86H96Br2Cl2O16S2 and a molecular weight of 1680.55 g/mol. Its IUPAC name is bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen
• PubChem CID: 161280167
• Molecular Formula: C86H96Br2Cl2O16S2
• Molecular Weight: 1680.55 g/mol
• Exact Mass: 1676.39
• IUPAC Name: bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen
• SMILES: CCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CC)cc3)CC2)cc1.CSc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(SC)cc3)CC2)cc1.O=C(Oc1ccc(Br)cc1)C1CCC(C(=O)Oc2ccc(Br)cc2)CC1.O=C(Oc1ccc(Cl)cc1)C1CCC(C(=O)Oc2ccc(Cl)cc2)CC1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H28O4.C22H24O4S2.C20H18Br2O4.C20H18Cl2O4.4H2/c1-3-17-5-13-21(14-6-17)27-23(25)19-9-11-20(12-10-19)24(26)28-22-15-7-18(4-2)8-16-22;1-27-19-11-7-17(8-12-19)25-21(23)15-3-5-16(6-4-15)22(24)26-18-9-13-20(28-2)14-10-18;2*21-15-5-9-17(10-6-15)25-19(23)13-1-2-14(4-3-13)20(24)26-18-11-7-16(22)8-12-18;;;;/h5-8,13-16,19-20H,3-4,9-12H2,1-2H3;7-16H,3-6H2,1-2H3;2*5-14H,1-4H2;4*1H
• InChIKey: VEYYECNQQVJRSH-UHFFFAOYSA-N
• XLogP: 22.40
• TPSA: 210.40 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1680.55
LogP ≤ 5	22.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen?

The IUPAC name of bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen (CID 161280167) is bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen.

What is the SMILES notation for bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen?

The canonical SMILES for bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen is CCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CC)cc3)CC2)cc1.CSc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(SC)cc3)CC2)cc1.O=C(Oc1ccc(Br)cc1)C1CCC(C(=O)Oc2ccc(Br)cc2)CC1.O=C(Oc1ccc(Cl)cc1)C1CCC(C(=O)Oc2ccc(Cl)cc2)CC1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen?

The InChIKey is VEYYECNQQVJRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4.C22H24O4S2.C20H18Br2O4.C20H18Cl2O4.4H2/c1-3-17-5-13-21(14-6-17)27-23(25)19-9-11-20(12-10-19)24(26)28-22-15-7-18(4-2)8-16-22;1-27-19-11-7-17(8-12-19)25-21(23)15-3-5-16(6-4-15)22(24)26-18-9-13-20(28-2)14-10-18;2*21-15-5-9-17(10-6-15)25-19(23)13-1-2-14(4-3-13)20(24)26-18-11-7-16(22)8-12-18;;;;/h5-8,13-16,19-20H,3-4,9-12H2,1-2H3;7-16H,3-6H2,1-2H3;2*5-14H,1-4H2;4*1H.

What are the key properties of bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen?

bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen has a molecular weight of 1680.55 g/mol, XLogP of 22.40, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen is sourced from PubChem (CID 161280167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).