1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate

C20H26O11S2 — CID 122607269

About 1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate

1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate (PubChem CID 122607269) has the molecular formula C20H26O11S2 and a molecular weight of 506.55 g/mol. Its IUPAC name is 1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate
• PubChem CID: 122607269
• Molecular Formula: C20H26O11S2
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.09
• IUPAC Name: 1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate
• SMILES: CC(COc1ccc(C(C)(C)c2ccc(OCC(O)OS(=O)(=O)O)cc2)cc1)OS(=O)(=O)O
• InChI: InChI=1S/C20H26O11S2/c1-14(30-32(22,23)24)12-28-17-8-4-15(5-9-17)20(2,3)16-6-10-18(11-7-16)29-13-19(21)31-33(25,26)27/h4-11,14,19,21H,12-13H2,1-3H3,(H,22,23,24)(H,25,26,27)
• InChIKey: FUIWHKJNPSVMIM-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate?

The IUPAC name of 1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate (CID 122607269) is 1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate.

What is the SMILES notation for 1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate?

The canonical SMILES for 1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate is CC(COc1ccc(C(C)(C)c2ccc(OCC(O)OS(=O)(=O)O)cc2)cc1)OS(=O)(=O)O.

What is the InChIKey of 1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate?

The InChIKey is FUIWHKJNPSVMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O11S2/c1-14(30-32(22,23)24)12-28-17-8-4-15(5-9-17)20(2,3)16-6-10-18(11-7-16)29-13-19(21)31-33(25,26)27/h4-11,14,19,21H,12-13H2,1-3H3,(H,22,23,24)(H,25,26,27).

What are the key properties of 1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate?

1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate has a molecular weight of 506.55 g/mol, XLogP of 2.12, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate is sourced from PubChem (CID 122607269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).