2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

C30H35Cl2N3O6S — CID 69337059

About 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol (PubChem CID 69337059) has the molecular formula C30H35Cl2N3O6S and a molecular weight of 636.60 g/mol. Its IUPAC name is 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol.

Molecular Properties

• Compound Name: 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
• PubChem CID: 69337059
• Molecular Formula: C30H35Cl2N3O6S
• Molecular Weight: 636.60 g/mol
• Exact Mass: 635.16
• IUPAC Name: 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
• SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
• InChI: InChI=1S/C16H22ClN3O.C14H13ClO5S/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h4-7,11-12,21H,8-10H2,1-3H3;5-7,13H,2-4H2,1H3
• InChIKey: YASTVHRAJPVSKP-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 136.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?

The IUPAC name of 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol (CID 69337059) is 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol.

What is the SMILES notation for 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?

The canonical SMILES for 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1.

What is the InChIKey of 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?

The InChIKey is YASTVHRAJPVSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O.C14H13ClO5S/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h4-7,11-12,21H,8-10H2,1-3H3;5-7,13H,2-4H2,1H3.

What are the key properties of 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?

2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol has a molecular weight of 636.60 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is sourced from PubChem (CID 69337059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).