3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid

C11H12O6S — CID 117433317

IUPAC3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid
SMILESCS(=O)(=O)c1cc2c(cc1CCC(=O)O)OCO2
InChIInChI=1S/C11H12O6S/c1-18(14,15)10-5-9-8(16-6-17-9)4-7(10)2-3-11(12)13/h4-5H,2-3,6H2,1H3,(H,12,13)
InChIKeyCHSRZTGFYGAUHX-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.84
Rot. Bonds4

About 3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid

3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 117433317) has the molecular formula C11H12O6S and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid
PubChem CID117433317
Molecular FormulaC11H12O6S
Molecular Weight272.28 g/mol
Exact Mass272.04
IUPAC Name3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid
SMILESCS(=O)(=O)c1cc2c(cc1CCC(=O)O)OCO2
InChIInChI=1S/C11H12O6S/c1-18(14,15)10-5-9-8(16-6-17-9)4-7(10)2-3-11(12)13/h4-5H,2-3,6H2,1H3,(H,12,13)
InChIKeyCHSRZTGFYGAUHX-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 117399289
3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 15819508
3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 84806000
3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid
CID 117414591
2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol
CID 117401516
6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid
CID 170585792
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117469937
3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid
CID 117410061
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117409765
ethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate
CID 19001696
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975

Frequently Asked Questions

What is the IUPAC name of 3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid?
The IUPAC name of 3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid (CID 117433317) is 3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid.
What is the SMILES notation for 3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid?
The canonical SMILES for 3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid is CS(=O)(=O)c1cc2c(cc1CCC(=O)O)OCO2.
What is the InChIKey of 3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid?
The InChIKey is CHSRZTGFYGAUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6S/c1-18(14,15)10-5-9-8(16-6-17-9)4-7(10)2-3-11(12)13/h4-5H,2-3,6H2,1H3,(H,12,13).
What are the key properties of 3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid?
3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 272.28 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 117433317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).