3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C13H17NO6S4 — CID 2827570

IUPAC3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1c(SCCCS(=O)(=O)O)sc2ccccc21
InChIInChI=1S/C13H17NO6S4/c15-23(16,17)9-3-7-14-11-5-1-2-6-12(11)22-13(14)21-8-4-10-24(18,19)20/h1-2,5-6H,3-4,7-10H2,(H-,15,16,17,18,19,20)
InChIKeyQADFRFVGUNDHAD-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.49
Rot. Bonds9

About 3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 2827570) has the molecular formula C13H17NO6S4 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID2827570
Molecular FormulaC13H17NO6S4
Molecular Weight411.55 g/mol
Exact Mass410.99
IUPAC Name3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1c(SCCCS(=O)(=O)O)sc2ccccc21
InChIInChI=1S/C13H17NO6S4/c15-23(16,17)9-3-7-14-11-5-1-2-6-12(11)22-13(14)21-8-4-10-24(18,19)20/h1-2,5-6H,3-4,7-10H2,(H-,15,16,17,18,19,20)
InChIKeyQADFRFVGUNDHAD-UHFFFAOYSA-N
XLogP1.49
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 2827570) is 3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1c(SCCCS(=O)(=O)O)sc2ccccc21.
What is the InChIKey of 3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is QADFRFVGUNDHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S4/c15-23(16,17)9-3-7-14-11-5-1-2-6-12(11)22-13(14)21-8-4-10-24(18,19)20/h1-2,5-6H,3-4,7-10H2,(H-,15,16,17,18,19,20).
What are the key properties of 3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 411.55 g/mol, XLogP of 1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 2827570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).