4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate

C30H37O5S- — CID 177097763

About 4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate

4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate (PubChem CID 177097763) has the molecular formula C30H37O5S- and a molecular weight of 509.69 g/mol. Its IUPAC name is 4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate.

Molecular Properties

• Compound Name: 4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate
• PubChem CID: 177097763
• Molecular Formula: C30H37O5S-
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.24
• IUPAC Name: 4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate
• SMILES: CCC(CC(CC(C)c1ccc(OC(C)(C)C)cc1)c1ccc(O)cc1)c1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C30H38O5S/c1-6-22(24-11-17-29(18-12-24)36(32,33)34)20-26(25-7-13-27(31)14-8-25)19-21(2)23-9-15-28(16-10-23)35-30(3,4)5/h7-18,21-22,26,31H,6,19-20H2,1-5H3,(H,32,33,34)/p-1
• InChIKey: CQIDXRFBYPKQRN-UHFFFAOYSA-M
• XLogP: 7.33
• TPSA: 86.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate?

The IUPAC name of 4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate (CID 177097763) is 4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate.

What is the SMILES notation for 4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate?

The canonical SMILES for 4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate is CCC(CC(CC(C)c1ccc(OC(C)(C)C)cc1)c1ccc(O)cc1)c1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate?

The InChIKey is CQIDXRFBYPKQRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H38O5S/c1-6-22(24-11-17-29(18-12-24)36(32,33)34)20-26(25-7-13-27(31)14-8-25)19-21(2)23-9-15-28(16-10-23)35-30(3,4)5/h7-18,21-22,26,31H,6,19-20H2,1-5H3,(H,32,33,34)/p-1.

What are the key properties of 4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate?

4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate has a molecular weight of 509.69 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate is sourced from PubChem (CID 177097763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).