disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate

C39H36Na2O8S2 — CID 101410438

About disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate

disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate (PubChem CID 101410438) has the molecular formula C39H36Na2O8S2 and a molecular weight of 742.82 g/mol. Its IUPAC name is disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate.

Molecular Properties

• Compound Name: disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate
• PubChem CID: 101410438
• Molecular Formula: C39H36Na2O8S2
• Molecular Weight: 742.82 g/mol
• Exact Mass: 742.16
• IUPAC Name: disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCCOc1ccc(C2(c3ccc(OCCCCS(=O)(=O)[O-])cc3)c3ccccc3-c3ccc(-c4ccccc4)cc32)cc1.[Na+].[Na+]
• InChI: InChI=1S/C39H38O8S2.2Na/c40-48(41,42)26-8-6-24-46-33-19-15-31(16-20-33)39(32-17-21-34(22-18-32)47-25-7-9-27-49(43,44)45)37-13-5-4-12-35(37)36-23-14-30(28-38(36)39)29-10-2-1-3-11-29;;/h1-5,10-23,28H,6-9,24-27H2,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2
• InChIKey: YPRZSBFLDNKHQC-UHFFFAOYSA-L
• XLogP: 1.13
• TPSA: 132.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.82
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate?

The IUPAC name of disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate (CID 101410438) is disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate.

What is the SMILES notation for disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate?

The canonical SMILES for disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate is O=S(=O)([O-])CCCCOc1ccc(C2(c3ccc(OCCCCS(=O)(=O)[O-])cc3)c3ccccc3-c3ccc(-c4ccccc4)cc32)cc1.[Na+].[Na+].

What is the InChIKey of disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate?

The InChIKey is YPRZSBFLDNKHQC-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H38O8S2.2Na/c40-48(41,42)26-8-6-24-46-33-19-15-31(16-20-33)39(32-17-21-34(22-18-32)47-25-7-9-27-49(43,44)45)37-13-5-4-12-35(37)36-23-14-30(28-38(36)39)29-10-2-1-3-11-29;;/h1-5,10-23,28H,6-9,24-27H2,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2.

What are the key properties of disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate?

disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate has a molecular weight of 742.82 g/mol, XLogP of 1.13, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate is sourced from PubChem (CID 101410438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).