1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate

C14H12NO3S2+ — CID 87701684

IUPAC1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[n+]2csc3ccccc32)cc1
InChIInChI=1S/C14H12NO3S2/c1-11-6-8-12(9-7-11)20(16,17)18-15-10-19-14-5-3-2-4-13(14)15/h2-10H,1H3/q+1
InChIKeyARQIEDBUPUJYNO-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.31
Rot. Bonds3

About 1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate

1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate (PubChem CID 87701684) has the molecular formula C14H12NO3S2+ and a molecular weight of 306.39 g/mol. Its IUPAC name is 1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate
PubChem CID87701684
Molecular FormulaC14H12NO3S2+
Molecular Weight306.39 g/mol
Exact Mass306.03
IUPAC Name1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[n+]2csc3ccccc32)cc1
InChIInChI=1S/C14H12NO3S2/c1-11-6-8-12(9-7-11)20(16,17)18-15-10-19-14-5-3-2-4-13(14)15/h2-10H,1H3/q+1
InChIKeyARQIEDBUPUJYNO-UHFFFAOYSA-N
XLogP2.31
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pyridin-1-ium-1-yl 4-methylbenzenesulfonate
CID 14967159
CID 172832432
CID 172832432
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
diphenylalumanyl 4-methylbenzenesulfonate
CID 139725088
2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate
CID 59987057
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate
CID 57196524
[(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
CID 134930140

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate?
The IUPAC name of 1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate (CID 87701684) is 1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[n+]2csc3ccccc32)cc1.
What is the InChIKey of 1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate?
The InChIKey is ARQIEDBUPUJYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12NO3S2/c1-11-6-8-12(9-7-11)20(16,17)18-15-10-19-14-5-3-2-4-13(14)15/h2-10H,1H3/q+1.
What are the key properties of 1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate?
1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate has a molecular weight of 306.39 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 87701684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).