3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid

C11H12O6S — CID 6496750

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H12O6S/c12-11(13)3-6-18(14,15)8-1-2-9-10(7-8)17-5-4-16-9/h1-2,7H,3-6H2,(H,12,13)
InChIKeySYGGMOZNASWJKR-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.71
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid (PubChem CID 6496750) has the molecular formula C11H12O6S and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
PubChem CID6496750
Molecular FormulaC11H12O6S
Molecular Weight272.28 g/mol
Exact Mass272.04
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H12O6S/c12-11(13)3-6-18(14,15)8-1-2-9-10(7-8)17-5-4-16-9/h1-2,7H,3-6H2,(H,12,13)
InChIKeySYGGMOZNASWJKR-UHFFFAOYSA-N
XLogP0.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid
CID 119203766
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-phenylpropanamide
CID 43000811
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide
CID 34284353
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 119475033
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
CID 31836506
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethanone
CID 64643185
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120655289
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
CID 146018163
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 43035969

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid (CID 6496750) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid?
The InChIKey is SYGGMOZNASWJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6S/c12-11(13)3-6-18(14,15)8-1-2-9-10(7-8)17-5-4-16-9/h1-2,7H,3-6H2,(H,12,13).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid has a molecular weight of 272.28 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 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-ylsulfonyl)propanoic acid is sourced from PubChem (CID 6496750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).