2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate

C20H19NO3S2 — CID 21233379

IUPAC2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1sc2c3ccccc3ccc2[n+]1C
InChIInChI=1S/C13H12NS.C7H8O3S/c1-9-14(2)12-8-7-10-5-3-4-6-11(10)13(12)15-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-8H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyTYSXMQKETFPKRY-UHFFFAOYSA-M
MW385.51 g/mol
LogP4.09
Rot. Bonds1

About 2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate

2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate (PubChem CID 21233379) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate
PubChem CID21233379
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1sc2c3ccccc3ccc2[n+]1C
InChIInChI=1S/C13H12NS.C7H8O3S/c1-9-14(2)12-8-7-10-5-3-4-6-11(10)13(12)15-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-8H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyTYSXMQKETFPKRY-UHFFFAOYSA-M
XLogP4.09
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.09
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

2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate
CID 86585228
4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one
CID 44887214
3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride
CID 163329939
2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate
CID 10200351
benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium
CID 21480325
N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 75086790
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate?
The IUPAC name of 2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate (CID 21233379) is 2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate?
The canonical SMILES for 2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1sc2c3ccccc3ccc2[n+]1C.
What is the InChIKey of 2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate?
The InChIKey is TYSXMQKETFPKRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12NS.C7H8O3S/c1-9-14(2)12-8-7-10-5-3-4-6-11(10)13(12)15-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-8H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate?
2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate has a molecular weight of 385.51 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 21233379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).