2-acetyl-1,3-benzoxazole-6-sulfonyl chloride

C9H6ClNO4S — CID 131464668

IUPAC2-acetyl-1,3-benzoxazole-6-sulfonyl chloride
SMILESCC(=O)c1nc2ccc(S(=O)(=O)Cl)cc2o1
InChIInChI=1S/C9H6ClNO4S/c1-5(12)9-11-7-3-2-6(16(10,13)14)4-8(7)15-9/h2-4H,1H3
InChIKeyROJMDCXOUWHINR-UHFFFAOYSA-N
MW259.67 g/mol
LogP1.96
Rot. Bonds2

About 2-acetyl-1,3-benzoxazole-6-sulfonyl chloride

2-acetyl-1,3-benzoxazole-6-sulfonyl chloride (PubChem CID 131464668) has the molecular formula C9H6ClNO4S and a molecular weight of 259.67 g/mol. Its IUPAC name is 2-acetyl-1,3-benzoxazole-6-sulfonyl chloride.

Molecular Properties

Compound Name2-acetyl-1,3-benzoxazole-6-sulfonyl chloride
PubChem CID131464668
Molecular FormulaC9H6ClNO4S
Molecular Weight259.67 g/mol
Exact Mass258.97
IUPAC Name2-acetyl-1,3-benzoxazole-6-sulfonyl chloride
SMILESCC(=O)c1nc2ccc(S(=O)(=O)Cl)cc2o1
InChIInChI=1S/C9H6ClNO4S/c1-5(12)9-11-7-3-2-6(16(10,13)14)4-8(7)15-9/h2-4H,1H3
InChIKeyROJMDCXOUWHINR-UHFFFAOYSA-N
XLogP1.96
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.67
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride
CID 82358036
2-butyl-1,3-benzoxazole-6-sulfonyl chloride
CID 82358031
2-pyridin-4-yl-1,3-benzoxazole-6-sulfonyl chloride
CID 82358057
2-(2-methylphenyl)-1,3-benzoxazole-6-sulfonyl chloride
CID 82358041
1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 82598754
2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride
CID 82358054
3-acetyl-4-fluorobenzenesulfonyl chloride
CID 43118906
1-(2-nitro-1,3-benzoxazol-6-yl)ethanone
CID 131328272
dibenzofuran-3,7-disulfonyl chloride
CID 154087525
bis(6-hydroxy-1,3-benzoxazol-2-yl)methanone
CID 174634170
1-[5-(difluoromethyl)-1,3-benzoxazol-2-yl]ethanone
CID 84678155
4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride
CID 146601362

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1,3-benzoxazole-6-sulfonyl chloride?
The IUPAC name of 2-acetyl-1,3-benzoxazole-6-sulfonyl chloride (CID 131464668) is 2-acetyl-1,3-benzoxazole-6-sulfonyl chloride.
What is the SMILES notation for 2-acetyl-1,3-benzoxazole-6-sulfonyl chloride?
The canonical SMILES for 2-acetyl-1,3-benzoxazole-6-sulfonyl chloride is CC(=O)c1nc2ccc(S(=O)(=O)Cl)cc2o1.
What is the InChIKey of 2-acetyl-1,3-benzoxazole-6-sulfonyl chloride?
The InChIKey is ROJMDCXOUWHINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO4S/c1-5(12)9-11-7-3-2-6(16(10,13)14)4-8(7)15-9/h2-4H,1H3.
What are the key properties of 2-acetyl-1,3-benzoxazole-6-sulfonyl chloride?
2-acetyl-1,3-benzoxazole-6-sulfonyl chloride has a molecular weight of 259.67 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1,3-benzoxazole-6-sulfonyl chloride is sourced from PubChem (CID 131464668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).