4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium

C15H15NO3S2 — CID 22489

IUPAC4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1csc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H8NS.C7H8O3S/c1-9-6-10-8-5-3-2-4-7(8)9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVSLLSCGWLKZXJL-UHFFFAOYSA-M
MW321.42 g/mol
LogP2.62
Rot. Bonds1

About 4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium

4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium (PubChem CID 22489) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium
PubChem CID22489
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1csc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H8NS.C7H8O3S/c1-9-6-10-8-5-3-2-4-7(8)9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVSLLSCGWLKZXJL-UHFFFAOYSA-M
XLogP2.62
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.62
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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Related Compounds

4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
2-Phenylbenzothiazole
CID 13439
2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium
CID 113080
Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1)
CID 41464
Styryl 7
CID 1549069
Benzothiazolium, 3-methyl-, iodide (1:1)
CID 2735081
2-(4-(Dimethylamino)phenyl)-3,6-dimethyl-1,3-benzothiazol-3-ium
CID 16954
2,6-Dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium
CID 2827568
benzothiazolium, 2,5-dimethyl-3-(3-sulfopropyl)-, inner salt
CID 103345
benzothiazolium, 2-methyl-3-(3-sulfobutyl)-, inner salt
CID 112609
N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide
CID 403571
2-Styrylbenzothiazole
CID 6104260

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium (CID 22489) is 4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium is C[n+]1csc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is VSLLSCGWLKZXJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8NS.C7H8O3S/c1-9-6-10-8-5-3-2-4-7(8)9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium?
4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 321.42 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 22489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).