[5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid

C34H29NO8S2 — CID 59889873

About [5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid

[5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid (PubChem CID 59889873) has the molecular formula C34H29NO8S2 and a molecular weight of 643.74 g/mol. Its IUPAC name is [5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid
• PubChem CID: 59889873
• Molecular Formula: C34H29NO8S2
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.13
• IUPAC Name: [5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid
• SMILES: CCC(=C/c1oc2ccc(-c3ccccc3)cc2c1CS(=O)(=O)O)/C=C1/Oc2ccc(-c3ccccc3)cc2N1CS(=O)(=O)O
• InChI: InChI=1S/C34H29NO8S2/c1-2-23(17-33-29(21-44(36,37)38)28-19-26(13-15-31(28)42-33)24-9-5-3-6-10-24)18-34-35(22-45(39,40)41)30-20-27(14-16-32(30)43-34)25-11-7-4-8-12-25/h3-20H,2,21-22H2,1H3,(H,36,37,38)(H,39,40,41)/b23-17-,34-18+
• InChIKey: MJLDFSDSTGAUEO-JGWKACBPSA-N
• XLogP: 7.53
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid?

The IUPAC name of [5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid (CID 59889873) is [5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid.

What is the SMILES notation for [5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid?

The canonical SMILES for [5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid is CCC(=C/c1oc2ccc(-c3ccccc3)cc2c1CS(=O)(=O)O)/C=C1/Oc2ccc(-c3ccccc3)cc2N1CS(=O)(=O)O.

What is the InChIKey of [5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid?

The InChIKey is MJLDFSDSTGAUEO-JGWKACBPSA-N. The full InChI is InChI=1S/C34H29NO8S2/c1-2-23(17-33-29(21-44(36,37)38)28-19-26(13-15-31(28)42-33)24-9-5-3-6-10-24)18-34-35(22-45(39,40)41)30-20-27(14-16-32(30)43-34)25-11-7-4-8-12-25/h3-20H,2,21-22H2,1H3,(H,36,37,38)(H,39,40,41)/b23-17-,34-18+.

What are the key properties of [5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid?

[5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid has a molecular weight of 643.74 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid is sourced from PubChem (CID 59889873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).