2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate

C16H17NO6S3 — CID 86585228

IUPAC2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1sc2cc(S(=O)(=O)O)ccc2[n+]1C
InChIInChI=1S/C9H9NO3S2.C7H8O3S/c1-6-10(2)8-4-3-7(15(11,12)13)5-9(8)14-6;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyFYGAFHLNFVECQT-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.18
Rot. Bonds2

About 2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate

2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate (PubChem CID 86585228) has the molecular formula C16H17NO6S3 and a molecular weight of 415.51 g/mol. Its IUPAC name is 2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate
PubChem CID86585228
Molecular FormulaC16H17NO6S3
Molecular Weight415.51 g/mol
Exact Mass415.02
IUPAC Name2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1sc2cc(S(=O)(=O)O)ccc2[n+]1C
InChIInChI=1S/C9H9NO3S2.C7H8O3S/c1-6-10(2)8-4-3-7(15(11,12)13)5-9(8)14-6;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyFYGAFHLNFVECQT-UHFFFAOYSA-N
XLogP2.18
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate?
The IUPAC name of 2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate (CID 86585228) is 2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate.
What is the SMILES notation for 2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate?
The canonical SMILES for 2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1sc2cc(S(=O)(=O)O)ccc2[n+]1C.
What is the InChIKey of 2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate?
The InChIKey is FYGAFHLNFVECQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S2.C7H8O3S/c1-6-10(2)8-4-3-7(15(11,12)13)5-9(8)14-6;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate?
2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate has a molecular weight of 415.51 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate is sourced from PubChem (CID 86585228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).