1,3-benzothiazole-5-sulfonyl chloride

C7H4ClNO2S2 — CID 54593613

IUPAC1,3-benzothiazole-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2scnc2c1
InChIInChI=1S/C7H4ClNO2S2/c8-13(10,11)5-1-2-7-6(3-5)9-4-12-7/h1-4H
InChIKeyLDHVFSWXNMEGPU-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.22
Rot. Bonds1

About 1,3-benzothiazole-5-sulfonyl chloride

1,3-benzothiazole-5-sulfonyl chloride (PubChem CID 54593613) has the molecular formula C7H4ClNO2S2 and a molecular weight of 233.70 g/mol. Its IUPAC name is 1,3-benzothiazole-5-sulfonyl chloride.

Molecular Properties

Compound Name1,3-benzothiazole-5-sulfonyl chloride
PubChem CID54593613
Molecular FormulaC7H4ClNO2S2
Molecular Weight233.70 g/mol
Exact Mass232.94
IUPAC Name1,3-benzothiazole-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2scnc2c1
InChIInChI=1S/C7H4ClNO2S2/c8-13(10,11)5-1-2-7-6(3-5)9-4-12-7/h1-4H
InChIKeyLDHVFSWXNMEGPU-UHFFFAOYSA-N
XLogP2.22
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole-5-sulfonyl chloride?
The IUPAC name of 1,3-benzothiazole-5-sulfonyl chloride (CID 54593613) is 1,3-benzothiazole-5-sulfonyl chloride.
What is the SMILES notation for 1,3-benzothiazole-5-sulfonyl chloride?
The canonical SMILES for 1,3-benzothiazole-5-sulfonyl chloride is O=S(=O)(Cl)c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole-5-sulfonyl chloride?
The InChIKey is LDHVFSWXNMEGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO2S2/c8-13(10,11)5-1-2-7-6(3-5)9-4-12-7/h1-4H.
What are the key properties of 1,3-benzothiazole-5-sulfonyl chloride?
1,3-benzothiazole-5-sulfonyl chloride has a molecular weight of 233.70 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-5-sulfonyl chloride is sourced from PubChem (CID 54593613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).