3-[2-[[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

C32H32N2O7S3+2 — CID 20722447

About 3-[2-[[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 20722447) has the molecular formula C32H32N2O7S3+2 and a molecular weight of 652.82 g/mol. Its IUPAC name is 3-[2-[[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 20722447
• Molecular Formula: C32H32N2O7S3+2
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.14
• IUPAC Name: 3-[2-[[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: O=S(O)OCCCC[n+]1c(Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C32H30N2O7S3/c35-43(36)40-19-7-6-17-33-27-21-25(23-9-2-1-3-10-23)13-15-28(27)41-30(33)22-31-34(18-8-20-44(37,38)39)32-26-12-5-4-11-24(26)14-16-29(32)42-31/h1-5,9-16,21H,6-8,17-20,22H2/p+2
• InChIKey: AGDOEKYFPNHYBS-UHFFFAOYSA-P
• XLogP: 5.84
• TPSA: 121.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (CID 20722447) is 3-[2-[[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is O=S(O)OCCCC[n+]1c(Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 3-[2-[[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is AGDOEKYFPNHYBS-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H30N2O7S3/c35-43(36)40-19-7-6-17-33-27-21-25(23-9-2-1-3-10-23)13-15-28(27)41-30(33)22-31-34(18-8-20-44(37,38)39)32-26-12-5-4-11-24(26)14-16-29(32)42-31/h1-5,9-16,21H,6-8,17-20,22H2/p+2.

What are the key properties of 3-[2-[[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 652.82 g/mol, XLogP of 5.84, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20722447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).