1-methylbenzotriazole-5-sulfonyl chloride

C7H6ClN3O2S — CID 83671062

IUPAC1-methylbenzotriazole-5-sulfonyl chloride
SMILESCn1nnc2cc(S(=O)(=O)Cl)ccc21
InChIInChI=1S/C7H6ClN3O2S/c1-11-7-3-2-5(14(8,12)13)4-6(7)9-10-11/h2-4H,1H3
InChIKeyCCRXTRGKHFDFRT-UHFFFAOYSA-N
MW231.66 g/mol
LogP0.90
Rot. Bonds1

About 1-methylbenzotriazole-5-sulfonyl chloride

1-methylbenzotriazole-5-sulfonyl chloride (PubChem CID 83671062) has the molecular formula C7H6ClN3O2S and a molecular weight of 231.66 g/mol. Its IUPAC name is 1-methylbenzotriazole-5-sulfonyl chloride.

Molecular Properties

Compound Name1-methylbenzotriazole-5-sulfonyl chloride
PubChem CID83671062
Molecular FormulaC7H6ClN3O2S
Molecular Weight231.66 g/mol
Exact Mass230.99
IUPAC Name1-methylbenzotriazole-5-sulfonyl chloride
SMILESCn1nnc2cc(S(=O)(=O)Cl)ccc21
InChIInChI=1S/C7H6ClN3O2S/c1-11-7-3-2-5(14(8,12)13)4-6(7)9-10-11/h2-4H,1H3
InChIKeyCCRXTRGKHFDFRT-UHFFFAOYSA-N
XLogP0.90
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylbenzotriazole-5-sulfonyl chloride?
The IUPAC name of 1-methylbenzotriazole-5-sulfonyl chloride (CID 83671062) is 1-methylbenzotriazole-5-sulfonyl chloride.
What is the SMILES notation for 1-methylbenzotriazole-5-sulfonyl chloride?
The canonical SMILES for 1-methylbenzotriazole-5-sulfonyl chloride is Cn1nnc2cc(S(=O)(=O)Cl)ccc21.
What is the InChIKey of 1-methylbenzotriazole-5-sulfonyl chloride?
The InChIKey is CCRXTRGKHFDFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O2S/c1-11-7-3-2-5(14(8,12)13)4-6(7)9-10-11/h2-4H,1H3.
What are the key properties of 1-methylbenzotriazole-5-sulfonyl chloride?
1-methylbenzotriazole-5-sulfonyl chloride has a molecular weight of 231.66 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylbenzotriazole-5-sulfonyl chloride is sourced from PubChem (CID 83671062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).