2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate

C30H24O7S2 — CID 177266310

About 2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate

2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 177266310) has the molecular formula C30H24O7S2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 177266310
• Molecular Formula: C30H24O7S2
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.10
• IUPAC Name: 2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)cc1
• InChI: InChI=1S/C30H24O7S2/c1-19-2-13-25(14-3-19)39(34,35)37-17-16-36-24-11-6-20(7-12-24)29(33)28-26-15-10-23(32)18-27(26)38-30(28)21-4-8-22(31)9-5-21/h2-15,18,31-32H,16-17H2,1H3
• InChIKey: MIYLKYVTMISKAM-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate (CID 177266310) is 2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)cc1.

What is the InChIKey of 2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is MIYLKYVTMISKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O7S2/c1-19-2-13-25(14-3-19)39(34,35)37-17-16-36-24-11-6-20(7-12-24)29(33)28-26-15-10-23(32)18-27(26)38-30(28)21-4-8-22(31)9-5-21/h2-15,18,31-32H,16-17H2,1H3.

What are the key properties of 2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate?

2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 560.65 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 177266310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).