3-[7-[2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,3]dioxolo[4,5-g][1,3]benzothiazol-6-ium-6-yl]propane-1-sulfonate

C31H29N2O9S3- — CID 59104886

About 3-[7-[2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,3]dioxolo[4,5-g][1,3]benzothiazol-6-ium-6-yl]propane-1-sulfonate

3-[7-[2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,3]dioxolo[4,5-g][1,3]benzothiazol-6-ium-6-yl]propane-1-sulfonate (PubChem CID 59104886) has the molecular formula C31H29N2O9S3- and a molecular weight of 669.78 g/mol. Its IUPAC name is 3-[7-[2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,3]dioxolo[4,5-g][1,3]benzothiazol-6-ium-6-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[7-[2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,3]dioxolo[4,5-g][1,3]benzothiazol-6-ium-6-yl]propane-1-sulfonate
• PubChem CID: 59104886
• Molecular Formula: C31H29N2O9S3-
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.10
• IUPAC Name: 3-[7-[2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,3]dioxolo[4,5-g][1,3]benzothiazol-6-ium-6-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1sc2c3c(ccc2[n+]1CCCS(=O)(=O)[O-])OCO3)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-]
• InChI: InChI=1S/C31H30N2O9S3/c1-2-21(18-29-33(13-6-15-44(34,35)36)24-10-12-27-30(31(24)43-29)41-20-40-27)17-28-32(14-16-45(37,38)39)25-19-23(9-11-26(25)42-28)22-7-4-3-5-8-22/h3-5,7-12,17-19H,2,6,13-16,20H2,1H3,(H-,34,35,36,37,38,39)/p-1
• InChIKey: OGMWFYMFMNISDH-UHFFFAOYSA-M
• XLogP: 4.60
• TPSA: 149.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,3]dioxolo[4,5-g][1,3]benzothiazol-6-ium-6-yl]propane-1-sulfonate?

The IUPAC name of 3-[7-[2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,3]dioxolo[4,5-g][1,3]benzothiazol-6-ium-6-yl]propane-1-sulfonate (CID 59104886) is 3-[7-[2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,3]dioxolo[4,5-g][1,3]benzothiazol-6-ium-6-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[7-[2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,3]dioxolo[4,5-g][1,3]benzothiazol-6-ium-6-yl]propane-1-sulfonate?

The canonical SMILES for 3-[7-[2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,3]dioxolo[4,5-g][1,3]benzothiazol-6-ium-6-yl]propane-1-sulfonate is CCC(=Cc1sc2c3c(ccc2[n+]1CCCS(=O)(=O)[O-])OCO3)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].

What is the InChIKey of 3-[7-[2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,3]dioxolo[4,5-g][1,3]benzothiazol-6-ium-6-yl]propane-1-sulfonate?

The InChIKey is OGMWFYMFMNISDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H30N2O9S3/c1-2-21(18-29-33(13-6-15-44(34,35)36)24-10-12-27-30(31(24)43-29)41-20-40-27)17-28-32(14-16-45(37,38)39)25-19-23(9-11-26(25)42-28)22-7-4-3-5-8-22/h3-5,7-12,17-19H,2,6,13-16,20H2,1H3,(H-,34,35,36,37,38,39)/p-1.

What are the key properties of 3-[7-[2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,3]dioxolo[4,5-g][1,3]benzothiazol-6-ium-6-yl]propane-1-sulfonate?

3-[7-[2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,3]dioxolo[4,5-g][1,3]benzothiazol-6-ium-6-yl]propane-1-sulfonate has a molecular weight of 669.78 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,3]dioxolo[4,5-g][1,3]benzothiazol-6-ium-6-yl]propane-1-sulfonate is sourced from PubChem (CID 59104886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).