3-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

C28H25N2O6S4+ — CID 58654808

About 3-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 58654808) has the molecular formula C28H25N2O6S4+ and a molecular weight of 613.78 g/mol. Its IUPAC name is 3-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 58654808
• Molecular Formula: C28H25N2O6S4+
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.06
• IUPAC Name: 3-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: O=S(O)OCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)Sc2ccc3ccccc3c21
• InChI: InChI=1S/C28H24N2O6S4/c31-39(32)36-16-15-30-26(38-24-13-11-20-7-2-4-9-22(20)28(24)30)18-25-29(14-5-17-40(33,34)35)27-21-8-3-1-6-19(21)10-12-23(27)37-25/h1-4,6-13,18H,5,14-17H2,(H-,31,32,33,34,35)/p+1
• InChIKey: GEKQHVVTELMKED-UHFFFAOYSA-O
• XLogP: 5.84
• TPSA: 108.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (CID 58654808) is 3-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is O=S(O)OCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)Sc2ccc3ccccc3c21.

What is the InChIKey of 3-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is GEKQHVVTELMKED-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H24N2O6S4/c31-39(32)36-16-15-30-26(38-24-13-11-20-7-2-4-9-22(20)28(24)30)18-25-29(14-5-17-40(33,34)35)27-21-8-3-1-6-19(21)10-12-23(27)37-25/h1-4,6-13,18H,5,14-17H2,(H-,31,32,33,34,35)/p+1.

What are the key properties of 3-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 613.78 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 58654808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).