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

C11H13NO6S — CID 6455318

IUPAC7-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCN(C)S(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2
InChIInChI=1S/C11H13NO6S/c1-12(2)19(15,16)7-5-8(11(13)14)10-9(6-7)17-3-4-18-10/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyZRISRDUHJZSFSK-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.41
Rot. Bonds3

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

7-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 6455318) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 7-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID6455318
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name7-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCN(C)S(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2
InChIInChI=1S/C11H13NO6S/c1-12(2)19(15,16)7-5-8(11(13)14)10-9(6-7)17-3-4-18-10/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyZRISRDUHJZSFSK-UHFFFAOYSA-N
XLogP0.41
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-Dimethoxy-5-sulphamoylbenzoic acid
CID 3017698
7-(Chlorosulphonyl)-2,3-dihydro-1,4-benzodioxin-5-carboxylic acid
CID 6455316
7-[Methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 56818798
7-(Fluorosulfonyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 165452561
Methyl 2,3-dimethoxy-5-((methylamino)sulphonyl)benzoate
CID 93784
Methyl 2,3-dimethoxy-5-sulphamoylbenzoate
CID 3017699
5-Chlorosulphonyl-2,3-dimethoxybenzoic acid
CID 3018528
2,3-Dimethoxy-5-((methylamino)sulphonyl)benzoic acid
CID 3018529
2,3-Dihydro-7-(N-methylsulphamoyl)-1,4-benzodioxin-5-carboxylic acid
CID 6455317
8-(Chlorosulphonyl)-3,4-dihydro-2H-benzo-1,5-dioxepin-6-carboxylicacid
CID 6455321
3,4-Dihydro-8-((methylamino)sulphonyl)-2H-benzo-1,5-dioxepin-6-carboxylic acid
CID 6455322
5-[Bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid
CID 139918861

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 6455318) is 7-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is CN(C)S(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2.
What is the InChIKey of 7-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is ZRISRDUHJZSFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-12(2)19(15,16)7-5-8(11(13)14)10-9(6-7)17-3-4-18-10/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 7-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 287.29 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 6455318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).