1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one

C26H34O9S — CID 139747589

About 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one

1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one (PubChem CID 139747589) has the molecular formula C26H34O9S and a molecular weight of 522.62 g/mol. Its IUPAC name is 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
• PubChem CID: 139747589
• Molecular Formula: C26H34O9S
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.19
• IUPAC Name: 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
• SMILES: CCCOc1c(OCC(C)=O)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O
• InChI: InChI=1S/C26H34O9S/c1-7-10-33-26-23(34-15-16(2)27)13-18(14-24(26)36(6,28)29)20-9-8-19(35-20)17-11-21(30-3)25(32-5)22(12-17)31-4/h11-14,19-20H,7-10,15H2,1-6H3
• InChIKey: HSEKEWHOVJYPNR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one?

The IUPAC name of 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one (CID 139747589) is 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one.

What is the SMILES notation for 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one?

The canonical SMILES for 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one is CCCOc1c(OCC(C)=O)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O.

What is the InChIKey of 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one?

The InChIKey is HSEKEWHOVJYPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O9S/c1-7-10-33-26-23(34-15-16(2)27)13-18(14-24(26)36(6,28)29)20-9-8-19(35-20)17-11-21(30-3)25(32-5)22(12-17)31-4/h11-14,19-20H,7-10,15H2,1-6H3.

What are the key properties of 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one?

1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one has a molecular weight of 522.62 g/mol, XLogP of 4.47, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one is sourced from PubChem (CID 139747589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).