7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C16H14O6S — CID 69168955

IUPAC7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2cc3c(c(C(=O)O)c2)OCCO3)c1
InChIInChI=1S/C16H14O6S/c1-23(19,20)12-4-2-3-10(7-12)11-8-13(16(17)18)15-14(9-11)21-5-6-22-15/h2-4,7-9H,5-6H2,1H3,(H,17,18)
InChIKeyYXBGETQSXIYYNZ-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.23
Rot. Bonds3

About 7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 69168955) has the molecular formula C16H14O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is 7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID69168955
Molecular FormulaC16H14O6S
Molecular Weight334.35 g/mol
Exact Mass334.05
IUPAC Name7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2cc3c(c(C(=O)O)c2)OCCO3)c1
InChIInChI=1S/C16H14O6S/c1-23(19,20)12-4-2-3-10(7-12)11-8-13(16(17)18)15-14(9-11)21-5-6-22-15/h2-4,7-9H,5-6H2,1H3,(H,17,18)
InChIKeyYXBGETQSXIYYNZ-UHFFFAOYSA-N
XLogP2.23
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 69168955) is 7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is CS(=O)(=O)c1cccc(-c2cc3c(c(C(=O)O)c2)OCCO3)c1.
What is the InChIKey of 7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is YXBGETQSXIYYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S/c1-23(19,20)12-4-2-3-10(7-12)11-8-13(16(17)18)15-14(9-11)21-5-6-22-15/h2-4,7-9H,5-6H2,1H3,(H,17,18).
What are the key properties of 7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 69168955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).