(2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene

C₁₇H₁₈O₄S — CID 163999254

About (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene

(2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene (PubChem CID 163999254) has the molecular formula C₁₇H₁₈O₄S and a molecular weight of 318.39 g/mol. Its IUPAC name is (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene.

Molecular Properties

• Compound Name: (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene
• PubChem CID: 163999254
• Molecular Formula: C₁₇H₁₈O₄S
• Molecular Weight: 318.39 g/mol
• Exact Mass: 318.09
• IUPAC Name: (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene
• SMILES: CCC(=C(Oc1ccccc1)Oc1ccccc1)S(C)(=O)=O
• InChI: InChI=1S/C17H18O4S/c1-3-16(22(2,18)19)17(20-14-10-6-4-7-11-14)21-15-12-8-5-9-13-15/h4-13H,3H2,1-2H3
• InChIKey: UHMCAFVHSPTLRL-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.39
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene?

The IUPAC name of (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene (CID 163999254) is (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene.

What is the SMILES notation for (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene?

The canonical SMILES for (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene is CCC(=C(Oc1ccccc1)Oc1ccccc1)S(C)(=O)=O.

What is the InChIKey of (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene?

The InChIKey is UHMCAFVHSPTLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-3-16(22(2,18)19)17(20-14-10-6-4-7-11-14)21-15-12-8-5-9-13-15/h4-13H,3H2,1-2H3.

What are the key properties of (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene?

(2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene has a molecular weight of 318.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene is sourced from PubChem (CID 163999254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163999254 — identifiers, structure, computed properties (public domain)

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