5-[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenoxy]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid

C70H74O19S4 — CID 89201457

About 5-[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenoxy]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid

5-[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenoxy]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid (PubChem CID 89201457) has the molecular formula C70H74O19S4 and a molecular weight of 1347.61 g/mol. Its IUPAC name is 5-[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenoxy]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenoxy]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid
• PubChem CID: 89201457
• Molecular Formula: C70H74O19S4
• Molecular Weight: 1347.61 g/mol
• Exact Mass: 1346.37
• IUPAC Name: 5-[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenoxy]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid
• SMILES: CCC(C)(C)Oc1ccc(Oc2ccc(Oc3ccc(C(=O)c4ccc(C(CC)(CC)C(C)(CC)Oc5ccc(-c6ccc(Oc7ccc(C(=O)c8ccc(C(C)(CC)CC)c(S(=O)(=O)O)c8)cc7S(=O)(=O)O)cc6)cc5)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C70H74O19S4/c1-11-67(7,8)88-55-35-33-52(34-36-55)85-51-29-31-54(32-30-51)87-60-40-24-50(44-64(60)93(82,83)84)66(72)48-22-38-58(62(42-48)91(76,77)78)70(15-5,16-6)69(10,14-4)89-56-27-19-46(20-28-56)45-17-25-53(26-18-45)86-59-39-23-49(43-63(59)92(79,80)81)65(71)47-21-37-57(68(9,12-2)13-3)61(41-47)90(73,74)75/h17-44H,11-16H2,1-10H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)
• InChIKey: DQKUZWZFJWUTQP-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 297.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.61
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenoxy]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid?

The IUPAC name of 5-[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenoxy]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid (CID 89201457) is 5-[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenoxy]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid.

What is the SMILES notation for 5-[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenoxy]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid?

The canonical SMILES for 5-[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenoxy]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid is CCC(C)(C)Oc1ccc(Oc2ccc(Oc3ccc(C(=O)c4ccc(C(CC)(CC)C(C)(CC)Oc5ccc(-c6ccc(Oc7ccc(C(=O)c8ccc(C(C)(CC)CC)c(S(=O)(=O)O)c8)cc7S(=O)(=O)O)cc6)cc5)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1.

What is the InChIKey of 5-[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenoxy]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid?

The InChIKey is DQKUZWZFJWUTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H74O19S4/c1-11-67(7,8)88-55-35-33-52(34-36-55)85-51-29-31-54(32-30-51)87-60-40-24-50(44-64(60)93(82,83)84)66(72)48-22-38-58(62(42-48)91(76,77)78)70(15-5,16-6)69(10,14-4)89-56-27-19-46(20-28-56)45-17-25-53(26-18-45)86-59-39-23-49(43-63(59)92(79,80)81)65(71)47-21-37-57(68(9,12-2)13-3)61(41-47)90(73,74)75/h17-44H,11-16H2,1-10H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84).

What are the key properties of 5-[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenoxy]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid?

5-[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenoxy]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid has a molecular weight of 1347.61 g/mol, XLogP of 16.13, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenoxy]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid is sourced from PubChem (CID 89201457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).