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

C15H15NO3S2 — CID 22332861

IUPAC3-(3-methylbenzo[g][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonate
SMILESCc1c2ccc3ccccc3c2s[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C15H15NO3S2/c1-11-13-8-7-12-5-2-3-6-14(12)15(13)20-16(11)9-4-10-21(17,18)19/h2-3,5-8H,4,9-10H2,1H3
InChIKeyULYQRXRZCNTXTH-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.59
Rot. Bonds4

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

3-(3-methylbenzo[g][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonate (PubChem CID 22332861) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(3-methylbenzo[g][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(3-methylbenzo[g][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonate
PubChem CID22332861
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name3-(3-methylbenzo[g][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonate
SMILESCc1c2ccc3ccccc3c2s[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C15H15NO3S2/c1-11-13-8-7-12-5-2-3-6-14(12)15(13)20-16(11)9-4-10-21(17,18)19/h2-3,5-8H,4,9-10H2,1H3
InChIKeyULYQRXRZCNTXTH-UHFFFAOYSA-N
XLogP2.59
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3-methylbenzo[g][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonate?
The IUPAC name of 3-(3-methylbenzo[g][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonate (CID 22332861) is 3-(3-methylbenzo[g][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(3-methylbenzo[g][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonate?
The canonical SMILES for 3-(3-methylbenzo[g][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonate is Cc1c2ccc3ccccc3c2s[n+]1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-(3-methylbenzo[g][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonate?
The InChIKey is ULYQRXRZCNTXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-11-13-8-7-12-5-2-3-6-14(12)15(13)20-16(11)9-4-10-21(17,18)19/h2-3,5-8H,4,9-10H2,1H3.
What are the key properties of 3-(3-methylbenzo[g][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonate?
3-(3-methylbenzo[g][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonate has a molecular weight of 321.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbenzo[g][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonate is sourced from PubChem (CID 22332861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).