2H-1,3-benzothiazole-3-sulfonic acid

C7H7NO3S2 — CID 174279104

IUPAC2H-1,3-benzothiazole-3-sulfonic acid
SMILESO=S(=O)(O)N1CSc2ccccc21
InChIInChI=1S/C7H7NO3S2/c9-13(10,11)8-5-12-7-4-2-1-3-6(7)8/h1-4H,5H2,(H,9,10,11)
InChIKeyLWYKPBFSMWGJLV-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.36
Rot. Bonds1

About 2H-1,3-benzothiazole-3-sulfonic acid

2H-1,3-benzothiazole-3-sulfonic acid (PubChem CID 174279104) has the molecular formula C7H7NO3S2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2H-1,3-benzothiazole-3-sulfonic acid.

Molecular Properties

Compound Name2H-1,3-benzothiazole-3-sulfonic acid
PubChem CID174279104
Molecular FormulaC7H7NO3S2
Molecular Weight217.27 g/mol
Exact Mass216.99
IUPAC Name2H-1,3-benzothiazole-3-sulfonic acid
SMILESO=S(=O)(O)N1CSc2ccccc21
InChIInChI=1S/C7H7NO3S2/c9-13(10,11)8-5-12-7-4-2-1-3-6(7)8/h1-4H,5H2,(H,9,10,11)
InChIKeyLWYKPBFSMWGJLV-UHFFFAOYSA-N
XLogP1.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid
CID 173262176
4-ethylsulfonyl-2,3-dihydro-1,4-benzothiazine
CID 64593320
bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole
CID 88660587
3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole
CID 175451502
4-(2-chloroethylsulfonyl)-2,3-dihydro-1,4-benzothiazine
CID 107650869
2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate
CID 150420321
4-(2,6-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 112769096
4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine
CID 110713059
4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide
CID 8823595
2-(2H-1,3-benzothiazol-3-yl)-2-(4-bromophenyl)acetamide
CID 174333307
4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 112808751
2-(2H-1,3-benzothiazol-3-yl)ethyl carbamate
CID 90141343

Frequently Asked Questions

What is the IUPAC name of 2H-1,3-benzothiazole-3-sulfonic acid?
The IUPAC name of 2H-1,3-benzothiazole-3-sulfonic acid (CID 174279104) is 2H-1,3-benzothiazole-3-sulfonic acid.
What is the SMILES notation for 2H-1,3-benzothiazole-3-sulfonic acid?
The canonical SMILES for 2H-1,3-benzothiazole-3-sulfonic acid is O=S(=O)(O)N1CSc2ccccc21.
What is the InChIKey of 2H-1,3-benzothiazole-3-sulfonic acid?
The InChIKey is LWYKPBFSMWGJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S2/c9-13(10,11)8-5-12-7-4-2-1-3-6(7)8/h1-4H,5H2,(H,9,10,11).
What are the key properties of 2H-1,3-benzothiazole-3-sulfonic acid?
2H-1,3-benzothiazole-3-sulfonic acid has a molecular weight of 217.27 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,3-benzothiazole-3-sulfonic acid is sourced from PubChem (CID 174279104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).