[5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate

C17H15Cl2N2O6S4- — CID 20714914

About [5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate

[5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate (PubChem CID 20714914) has the molecular formula C17H15Cl2N2O6S4- and a molecular weight of 542.49 g/mol. Its IUPAC name is [5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate.

Molecular Properties

• Compound Name: [5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate
• PubChem CID: 20714914
• Molecular Formula: C17H15Cl2N2O6S4-
• Molecular Weight: 542.49 g/mol
• Exact Mass: 540.92
• IUPAC Name: [5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate
• SMILES: O=S(=O)([O-])CN1c2cc(Cl)ccc2SC1CC1Sc2ccc(Cl)cc2[NH+]1CS(=O)(=O)[O-]
• InChI: InChI=1S/C17H16Cl2N2O6S4/c18-10-1-3-14-12(5-10)20(8-30(22,23)24)16(28-14)7-17-21(9-31(25,26)27)13-6-11(19)2-4-15(13)29-17/h1-6,16-17H,7-9H2,(H,22,23,24)(H,25,26,27)/p-1
• InChIKey: ADHYECZWCPASST-UHFFFAOYSA-M
• XLogP: 2.28
• TPSA: 122.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate?

The IUPAC name of [5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate (CID 20714914) is [5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate.

What is the SMILES notation for [5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate?

The canonical SMILES for [5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate is O=S(=O)([O-])CN1c2cc(Cl)ccc2SC1CC1Sc2ccc(Cl)cc2[NH+]1CS(=O)(=O)[O-].

What is the InChIKey of [5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate?

The InChIKey is ADHYECZWCPASST-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16Cl2N2O6S4/c18-10-1-3-14-12(5-10)20(8-30(22,23)24)16(28-14)7-17-21(9-31(25,26)27)13-6-11(19)2-4-15(13)29-17/h1-6,16-17H,7-9H2,(H,22,23,24)(H,25,26,27)/p-1.

What are the key properties of [5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate?

[5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate has a molecular weight of 542.49 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-[[5-chloro-3-(sulfonatomethyl)-2H-1,3-benzothiazol-2-yl]methyl]-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]methanesulfonate is sourced from PubChem (CID 20714914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).