2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride

C9H5ClN2O3S — CID 118826604

IUPAC2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride
SMILESN#CCc1nc2cc(S(=O)(=O)Cl)ccc2o1
InChIInChI=1S/C9H5ClN2O3S/c10-16(13,14)6-1-2-8-7(5-6)12-9(15-8)3-4-11/h1-2,5H,3H2
InChIKeyXYQSJQVTCZGOAW-UHFFFAOYSA-N
MW256.67 g/mol
LogP1.82
Rot. Bonds2

About 2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride

2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride (PubChem CID 118826604) has the molecular formula C9H5ClN2O3S and a molecular weight of 256.67 g/mol. Its IUPAC name is 2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride.

Molecular Properties

Compound Name2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride
PubChem CID118826604
Molecular FormulaC9H5ClN2O3S
Molecular Weight256.67 g/mol
Exact Mass255.97
IUPAC Name2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride
SMILESN#CCc1nc2cc(S(=O)(=O)Cl)ccc2o1
InChIInChI=1S/C9H5ClN2O3S/c10-16(13,14)6-1-2-8-7(5-6)12-9(15-8)3-4-11/h1-2,5H,3H2
InChIKeyXYQSJQVTCZGOAW-UHFFFAOYSA-N
XLogP1.82
TPSA83.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride?
The IUPAC name of 2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride (CID 118826604) is 2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride.
What is the SMILES notation for 2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride?
The canonical SMILES for 2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride is N#CCc1nc2cc(S(=O)(=O)Cl)ccc2o1.
What is the InChIKey of 2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride?
The InChIKey is XYQSJQVTCZGOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O3S/c10-16(13,14)6-1-2-8-7(5-6)12-9(15-8)3-4-11/h1-2,5H,3H2.
What are the key properties of 2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride?
2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride has a molecular weight of 256.67 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride is sourced from PubChem (CID 118826604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).