(3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane

C₁₇H₃₆O₃S — CID 158872260

About (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane

(3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane (PubChem CID 158872260) has the molecular formula C₁₇H₃₆O₃S and a molecular weight of 320.54 g/mol. Its IUPAC name is (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane.

Molecular Properties

• Compound Name: (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane
• PubChem CID: 158872260
• Molecular Formula: C₁₇H₃₆O₃S
• Molecular Weight: 320.54 g/mol
• Exact Mass: 320.24
• IUPAC Name: (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane
• SMILES: CC(C)[C@@H](CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C17H36O3S/c1-14(2)15(17(6,7)8)12-21(18,19)11-9-10-20-13-16(3,4)5/h14-15H,9-13H2,1-8H3/t15-/m1/s1
• InChIKey: KOLMTRFDOWAPSH-OAHLLOKOSA-N
• XLogP: 4.17
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.54
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane?

The IUPAC name of (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane (CID 158872260) is (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane.

What is the SMILES notation for (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane?

The canonical SMILES for (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane is CC(C)[C@@H](CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C.

What is the InChIKey of (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane?

The InChIKey is KOLMTRFDOWAPSH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H36O3S/c1-14(2)15(17(6,7)8)12-21(18,19)11-9-10-20-13-16(3,4)5/h14-15H,9-13H2,1-8H3/t15-/m1/s1.

What are the key properties of (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane?

(3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane has a molecular weight of 320.54 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane is sourced from PubChem (CID 158872260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158872260 — identifiers, structure, computed properties (public domain)

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