2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid

C10H10O6S — CID 82020953

IUPAC2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H10O6S/c1-6(10(11)12)17(13,14)7-2-3-8-9(4-7)16-5-15-8/h2-4,6H,5H2,1H3,(H,11,12)
InChIKeyFGEBMHDGJSYUDC-UHFFFAOYSA-N
MW258.25 g/mol
LogP0.66
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid

2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid (PubChem CID 82020953) has the molecular formula C10H10O6S and a molecular weight of 258.25 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid
PubChem CID82020953
Molecular FormulaC10H10O6S
Molecular Weight258.25 g/mol
Exact Mass258.02
IUPAC Name2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H10O6S/c1-6(10(11)12)17(13,14)7-2-3-8-9(4-7)16-5-15-8/h2-4,6H,5H2,1H3,(H,11,12)
InChIKeyFGEBMHDGJSYUDC-UHFFFAOYSA-N
XLogP0.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile
CID 117037809
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid
CID 83037168
3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
CID 79391403
N-cyclopropyl-N-propan-2-yl-1,3-benzodioxole-5-sulfonamide
CID 110872894
N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylpropanamide
CID 9160195
2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
CID 154743917
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid
CID 515141
(2S)-2-(1,3-benzodioxol-5-ylsulfonylamino)-2-phenyl-N-propan-2-ylacetamide
CID 110286688
N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide
CID 91511303

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid (CID 82020953) is 2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid is CC(C(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid?
The InChIKey is FGEBMHDGJSYUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6S/c1-6(10(11)12)17(13,14)7-2-3-8-9(4-7)16-5-15-8/h2-4,6H,5H2,1H3,(H,11,12).
What are the key properties of 2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid?
2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid has a molecular weight of 258.25 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid is sourced from PubChem (CID 82020953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).