2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid

C10H9NO5S — CID 81358037

IUPAC2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
SMILESCS(=O)(=O)Cc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C10H9NO5S/c1-17(14,15)5-9-11-7-3-2-6(10(12)13)4-8(7)16-9/h2-4H,5H2,1H3,(H,12,13)
InChIKeyCYFYIIHTTGRCGQ-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.07
Rot. Bonds3

About 2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid

2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 81358037) has the molecular formula C10H9NO5S and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID81358037
Molecular FormulaC10H9NO5S
Molecular Weight255.25 g/mol
Exact Mass255.02
IUPAC Name2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
SMILESCS(=O)(=O)Cc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C10H9NO5S/c1-17(14,15)5-9-11-7-3-2-6(10(12)13)4-8(7)16-9/h2-4H,5H2,1H3,(H,12,13)
InChIKeyCYFYIIHTTGRCGQ-UHFFFAOYSA-N
XLogP1.07
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole
CID 58209111
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925
2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358141
2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83949597
2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358357
2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357413
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83970975
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81340884
2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358364

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid (CID 81358037) is 2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid is CS(=O)(=O)Cc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is CYFYIIHTTGRCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5S/c1-17(14,15)5-9-11-7-3-2-6(10(12)13)4-8(7)16-9/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of 2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid?
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 255.25 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 81358037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).