2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride

C7H4ClNO3S2 — CID 4912765

IUPAC2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride
SMILESO=c1[nH]c2ccc(S(=O)(=O)Cl)cc2s1
InChIInChI=1S/C7H4ClNO3S2/c8-14(11,12)4-1-2-5-6(3-4)13-7(10)9-5/h1-3H,(H,9,10)
InChIKeyXTLMRZGHSSZIIR-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.52
Rot. Bonds1

About 2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride

2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride (PubChem CID 4912765) has the molecular formula C7H4ClNO3S2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride.

Molecular Properties

Compound Name2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride
PubChem CID4912765
Molecular FormulaC7H4ClNO3S2
Molecular Weight249.70 g/mol
Exact Mass248.93
IUPAC Name2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride
SMILESO=c1[nH]c2ccc(S(=O)(=O)Cl)cc2s1
InChIInChI=1S/C7H4ClNO3S2/c8-14(11,12)4-1-2-5-6(3-4)13-7(10)9-5/h1-3H,(H,9,10)
InChIKeyXTLMRZGHSSZIIR-UHFFFAOYSA-N
XLogP1.52
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride?
The IUPAC name of 2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride (CID 4912765) is 2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride.
What is the SMILES notation for 2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride?
The canonical SMILES for 2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride is O=c1[nH]c2ccc(S(=O)(=O)Cl)cc2s1.
What is the InChIKey of 2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride?
The InChIKey is XTLMRZGHSSZIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO3S2/c8-14(11,12)4-1-2-5-6(3-4)13-7(10)9-5/h1-3H,(H,9,10).
What are the key properties of 2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride?
2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride has a molecular weight of 249.70 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride is sourced from PubChem (CID 4912765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).