2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid

C15H11Cl2NO6S — CID 1267158

IUPAC2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2NO6S/c16-10-7-11(17)14(6-9(10)15(19)20)25(21,22)18-8-1-2-12-13(5-8)24-4-3-23-12/h1-2,5-7,18H,3-4H2,(H,19,20)
InChIKeyLCTRVSCADYNEFU-UHFFFAOYSA-N
MW404.23 g/mol
LogP3.26
Rot. Bonds4

About 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid

2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid (PubChem CID 1267158) has the molecular formula C15H11Cl2NO6S and a molecular weight of 404.23 g/mol. Its IUPAC name is 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid
PubChem CID1267158
Molecular FormulaC15H11Cl2NO6S
Molecular Weight404.23 g/mol
Exact Mass402.97
IUPAC Name2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2NO6S/c16-10-7-11(17)14(6-9(10)15(19)20)25(21,22)18-8-1-2-12-13(5-8)24-4-3-23-12/h1-2,5-7,18H,3-4H2,(H,19,20)
InChIKeyLCTRVSCADYNEFU-UHFFFAOYSA-N
XLogP3.26
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid?
The IUPAC name of 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid (CID 1267158) is 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid?
The InChIKey is LCTRVSCADYNEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO6S/c16-10-7-11(17)14(6-9(10)15(19)20)25(21,22)18-8-1-2-12-13(5-8)24-4-3-23-12/h1-2,5-7,18H,3-4H2,(H,19,20).
What are the key properties of 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid?
2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid has a molecular weight of 404.23 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 1267158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).