4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate

C26H35O8S- — CID 164731968

About 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate

4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate (PubChem CID 164731968) has the molecular formula C26H35O8S- and a molecular weight of 507.63 g/mol. Its IUPAC name is 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate.

Molecular Properties

• Compound Name: 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate
• PubChem CID: 164731968
• Molecular Formula: C26H35O8S-
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.21
• IUPAC Name: 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate
• SMILES: CC(C)c1cc(OC(=O)COc2cc(C(C)(C)O)cc(C(C)(C)O)c2)cc(C(C)C)c1S(=O)(=O)[O-]
• InChI: InChI=1S/C26H36O8S/c1-15(2)21-12-20(13-22(16(3)4)24(21)35(30,31)32)34-23(27)14-33-19-10-17(25(5,6)28)9-18(11-19)26(7,8)29/h9-13,15-16,28-29H,14H2,1-8H3,(H,30,31,32)/p-1
• InChIKey: NBENDLRLWVLMGC-UHFFFAOYSA-M
• XLogP: 4.28
• TPSA: 133.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate?

The IUPAC name of 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate (CID 164731968) is 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate.

What is the SMILES notation for 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate?

The canonical SMILES for 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate is CC(C)c1cc(OC(=O)COc2cc(C(C)(C)O)cc(C(C)(C)O)c2)cc(C(C)C)c1S(=O)(=O)[O-].

What is the InChIKey of 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate?

The InChIKey is NBENDLRLWVLMGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H36O8S/c1-15(2)21-12-20(13-22(16(3)4)24(21)35(30,31)32)34-23(27)14-33-19-10-17(25(5,6)28)9-18(11-19)26(7,8)29/h9-13,15-16,28-29H,14H2,1-8H3,(H,30,31,32)/p-1.

What are the key properties of 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate?

4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate has a molecular weight of 507.63 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-2,6-di(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 164731968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).