2H-benzotriazole-5-sulfonyl chloride

C6H4ClN3O2S — CID 15158612

IUPAC2H-benzotriazole-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H4ClN3O2S/c7-13(11,12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
InChIKeyPSPCOCCEHDQASL-UHFFFAOYSA-N
MW217.64 g/mol
LogP0.89
Rot. Bonds1

About 2H-benzotriazole-5-sulfonyl chloride

2H-benzotriazole-5-sulfonyl chloride (PubChem CID 15158612) has the molecular formula C6H4ClN3O2S and a molecular weight of 217.64 g/mol. Its IUPAC name is 2H-benzotriazole-5-sulfonyl chloride.

Molecular Properties

Compound Name2H-benzotriazole-5-sulfonyl chloride
PubChem CID15158612
Molecular FormulaC6H4ClN3O2S
Molecular Weight217.64 g/mol
Exact Mass216.97
IUPAC Name2H-benzotriazole-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H4ClN3O2S/c7-13(11,12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
InChIKeyPSPCOCCEHDQASL-UHFFFAOYSA-N
XLogP0.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.64
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole-5-sulfonyl chloride?
The IUPAC name of 2H-benzotriazole-5-sulfonyl chloride (CID 15158612) is 2H-benzotriazole-5-sulfonyl chloride.
What is the SMILES notation for 2H-benzotriazole-5-sulfonyl chloride?
The canonical SMILES for 2H-benzotriazole-5-sulfonyl chloride is O=S(=O)(Cl)c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole-5-sulfonyl chloride?
The InChIKey is PSPCOCCEHDQASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O2S/c7-13(11,12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10).
What are the key properties of 2H-benzotriazole-5-sulfonyl chloride?
2H-benzotriazole-5-sulfonyl chloride has a molecular weight of 217.64 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole-5-sulfonyl chloride is sourced from PubChem (CID 15158612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).