3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate

C17H19NO6S3 — CID 2840963

IUPAC3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cc1ccc(S(=O)(=O)Cc2sc3ccccc3[n+]2C)cc1
InChIInChI=1S/C16H16NO2S2.CH4O4S/c1-12-7-9-13(10-8-12)21(18,19)11-16-17(2)14-5-3-4-6-15(14)20-16;1-5-6(2,3)4/h3-10H,11H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyAKZRUJYSKRBIGJ-UHFFFAOYSA-M
MW429.54 g/mol
LogP2.10
Rot. Bonds4

About 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate

3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate (PubChem CID 2840963) has the molecular formula C17H19NO6S3 and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate.

Molecular Properties

Compound Name3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate
PubChem CID2840963
Molecular FormulaC17H19NO6S3
Molecular Weight429.54 g/mol
Exact Mass429.04
IUPAC Name3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cc1ccc(S(=O)(=O)Cc2sc3ccccc3[n+]2C)cc1
InChIInChI=1S/C16H16NO2S2.CH4O4S/c1-12-7-9-13(10-8-12)21(18,19)11-16-17(2)14-5-3-4-6-15(14)20-16;1-5-6(2,3)4/h3-10H,11H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyAKZRUJYSKRBIGJ-UHFFFAOYSA-M
XLogP2.10
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate?
The IUPAC name of 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate (CID 2840963) is 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate.
What is the SMILES notation for 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate?
The canonical SMILES for 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate is COS(=O)(=O)[O-].Cc1ccc(S(=O)(=O)Cc2sc3ccccc3[n+]2C)cc1.
What is the InChIKey of 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate?
The InChIKey is AKZRUJYSKRBIGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16NO2S2.CH4O4S/c1-12-7-9-13(10-8-12)21(18,19)11-16-17(2)14-5-3-4-6-15(14)20-16;1-5-6(2,3)4/h3-10H,11H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate?
3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate has a molecular weight of 429.54 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium;methyl sulfate is sourced from PubChem (CID 2840963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).