3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate

C32H30N2O7S3 — CID 58805919

About 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate

3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate (PubChem CID 58805919) has the molecular formula C32H30N2O7S3 and a molecular weight of 650.80 g/mol. Its IUPAC name is 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate
• PubChem CID: 58805919
• Molecular Formula: C32H30N2O7S3
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.12
• IUPAC Name: 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCOS(=O)O)C=C1Oc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C32H30N2O7S3/c1-2-22(21-30-34(17-18-40-43(35)36)32-26-11-6-4-9-24(26)13-15-28(32)42-30)20-29-33(16-7-19-44(37,38)39)31-25-10-5-3-8-23(25)12-14-27(31)41-29/h3-6,8-15,20-21H,2,7,16-19H2,1H3,(H-,35,36,37,38,39)
• InChIKey: PKKNXPANNPMLLD-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 120.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate (CID 58805919) is 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate is CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCOS(=O)O)C=C1Oc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate?

The InChIKey is PKKNXPANNPMLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O7S3/c1-2-22(21-30-34(17-18-40-43(35)36)32-26-11-6-4-9-24(26)13-15-28(32)42-30)20-29-33(16-7-19-44(37,38)39)31-25-10-5-3-8-23(25)12-14-27(31)41-29/h3-6,8-15,20-21H,2,7,16-19H2,1H3,(H-,35,36,37,38,39).

What are the key properties of 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate?

3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate has a molecular weight of 650.80 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 58805919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).