7-(methylsulfonylmethyl)-2,1-benzoxazole

C9H9NO3S — CID 90817262

IUPAC7-(methylsulfonylmethyl)-2,1-benzoxazole
SMILESCS(=O)(=O)Cc1cccc2conc12
InChIInChI=1S/C9H9NO3S/c1-14(11,12)6-8-4-2-3-7-5-13-10-9(7)8/h2-5H,6H2,1H3
InChIKeyCMEYGOWPYGDZSD-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.37
Rot. Bonds2

About 7-(methylsulfonylmethyl)-2,1-benzoxazole

7-(methylsulfonylmethyl)-2,1-benzoxazole (PubChem CID 90817262) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 7-(methylsulfonylmethyl)-2,1-benzoxazole.

Molecular Properties

Compound Name7-(methylsulfonylmethyl)-2,1-benzoxazole
PubChem CID90817262
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name7-(methylsulfonylmethyl)-2,1-benzoxazole
SMILESCS(=O)(=O)Cc1cccc2conc12
InChIInChI=1S/C9H9NO3S/c1-14(11,12)6-8-4-2-3-7-5-13-10-9(7)8/h2-5H,6H2,1H3
InChIKeyCMEYGOWPYGDZSD-UHFFFAOYSA-N
XLogP1.37
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,1-Benzisoxazole
CID 67498
4-(4-Methylsulfonylphenyl)-3-phenyl-1,2-oxazole
CID 91434450
1,2-Benzoxazol-3-ylmethanesulfonyl chloride
CID 11390621
(5-Methyl-1,2-benzoxazol-3-yl)methanesulfonamide
CID 12507007
2,1-Benzoxazole-5-carbaldehyde
CID 82417714
7-Methylzonisamide
CID 12507011
2,1-Benzisoxazole, 3,7-dimethyl-
CID 14665860
7-Methyl-2,1-benzisoxazole
CID 14665861
7-Methyl-3-phenyl-2,1-benzisoxazole
CID 15634753
2,1-Benzoxazole-7-carbaldehyde
CID 21793768
5-Methyl-2,1-benzoxazole
CID 59696163
2,1-Benzisoxazole, 7-ethyl-3-methyl-
CID 183992

Frequently Asked Questions

What is the IUPAC name of 7-(methylsulfonylmethyl)-2,1-benzoxazole?
The IUPAC name of 7-(methylsulfonylmethyl)-2,1-benzoxazole (CID 90817262) is 7-(methylsulfonylmethyl)-2,1-benzoxazole.
What is the SMILES notation for 7-(methylsulfonylmethyl)-2,1-benzoxazole?
The canonical SMILES for 7-(methylsulfonylmethyl)-2,1-benzoxazole is CS(=O)(=O)Cc1cccc2conc12.
What is the InChIKey of 7-(methylsulfonylmethyl)-2,1-benzoxazole?
The InChIKey is CMEYGOWPYGDZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-14(11,12)6-8-4-2-3-7-5-13-10-9(7)8/h2-5H,6H2,1H3.
What are the key properties of 7-(methylsulfonylmethyl)-2,1-benzoxazole?
7-(methylsulfonylmethyl)-2,1-benzoxazole has a molecular weight of 211.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylsulfonylmethyl)-2,1-benzoxazole is sourced from PubChem (CID 90817262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).