3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C17H16O7S — CID 21015003

IUPAC3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCC2COc3cccc(C(=O)O)c3O2)cc1
InChIInChI=1S/C17H16O7S/c1-11-5-7-13(8-6-11)25(20,21)23-10-12-9-22-15-4-2-3-14(17(18)19)16(15)24-12/h2-8,12H,9-10H2,1H3,(H,18,19)
InChIKeyKUOWZMIANJJVEN-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.24
Rot. Bonds5

About 3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 21015003) has the molecular formula C17H16O7S and a molecular weight of 364.38 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID21015003
Molecular FormulaC17H16O7S
Molecular Weight364.38 g/mol
Exact Mass364.06
IUPAC Name3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCC2COc3cccc(C(=O)O)c3O2)cc1
InChIInChI=1S/C17H16O7S/c1-11-5-7-13(8-6-11)25(20,21)23-10-12-9-22-15-4-2-3-14(17(18)19)16(15)24-12/h2-8,12H,9-10H2,1H3,(H,18,19)
InChIKeyKUOWZMIANJJVEN-UHFFFAOYSA-N
XLogP2.24
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 21015003) is 3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is Cc1ccc(S(=O)(=O)OCC2COc3cccc(C(=O)O)c3O2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is KUOWZMIANJJVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O7S/c1-11-5-7-13(8-6-11)25(20,21)23-10-12-9-22-15-4-2-3-14(17(18)19)16(15)24-12/h2-8,12H,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 364.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 21015003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).