3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid

C15H13NO6S — CID 1226543

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H13NO6S/c17-15(18)10-2-1-3-11(8-10)16-23(19,20)12-4-5-13-14(9-12)22-7-6-21-13/h1-5,8-9,16H,6-7H2,(H,17,18)
InChIKeyZOJIHMPEOUAVKG-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.96
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid (PubChem CID 1226543) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid
PubChem CID1226543
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H13NO6S/c17-15(18)10-2-1-3-11(8-10)16-23(19,20)12-4-5-13-14(9-12)22-7-6-21-13/h1-5,8-9,16H,6-7H2,(H,17,18)
InChIKeyZOJIHMPEOUAVKG-UHFFFAOYSA-N
XLogP1.96
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid (CID 1226543) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid?
The InChIKey is ZOJIHMPEOUAVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S/c17-15(18)10-2-1-3-11(8-10)16-23(19,20)12-4-5-13-14(9-12)22-7-6-21-13/h1-5,8-9,16H,6-7H2,(H,17,18).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid has a molecular weight of 335.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 1226543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).