4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate

C25H30ClN2O2S- — CID 166818013

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate (PubChem CID 166818013) has the molecular formula C25H30ClN2O2S- and a molecular weight of 458.05 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate
• PubChem CID: 166818013
• Molecular Formula: C25H30ClN2O2S-
• Molecular Weight: 458.05 g/mol
• Exact Mass: 457.17
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(S(=O)[O-])cc3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C25H31ClN2O2S/c1-25(2)12-11-20(24(17-25)19-3-5-21(26)6-4-19)18-27-13-15-28(16-14-27)22-7-9-23(10-8-22)31(29)30/h3-10H,11-18H2,1-2H3,(H,29,30)/p-1
• InChIKey: OFVYUSDZGAMISL-UHFFFAOYSA-M
• XLogP: 5.36
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.05
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate (CID 166818013) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate is CC1(C)CCC(CN2CCN(c3ccc(S(=O)[O-])cc3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate?

The InChIKey is OFVYUSDZGAMISL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31ClN2O2S/c1-25(2)12-11-20(24(17-25)19-3-5-21(26)6-4-19)18-27-13-15-28(16-14-27)22-7-9-23(10-8-22)31(29)30/h3-10H,11-18H2,1-2H3,(H,29,30)/p-1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate has a molecular weight of 458.05 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate is sourced from PubChem (CID 166818013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).