2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid

C15H12O6S — CID 515141

IUPAC2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H12O6S/c16-15(17)8-22(18,19)12-4-1-10(2-5-12)11-3-6-13-14(7-11)21-9-20-13/h1-7H,8-9H2,(H,16,17)
InChIKeyBTWIKWLZLWUPEG-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.94
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid

2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid (PubChem CID 515141) has the molecular formula C15H12O6S and a molecular weight of 320.32 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid
PubChem CID515141
Molecular FormulaC15H12O6S
Molecular Weight320.32 g/mol
Exact Mass320.04
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H12O6S/c16-15(17)8-22(18,19)12-4-1-10(2-5-12)11-3-6-13-14(7-11)21-9-20-13/h1-7H,8-9H2,(H,16,17)
InChIKeyBTWIKWLZLWUPEG-UHFFFAOYSA-N
XLogP1.94
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol
CID 10763628
2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid
CID 82020953
2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid
CID 70114571
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
2-(1,3-benzodioxol-5-ylsulfonylamino)acetate
CID 7744996
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone
CID 2738487
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
N-(1,3-benzodioxol-5-ylsulfonylmethyl)ethanamine
CID 117036355
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone
CID 162666599
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-(benzenesulfonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 975410

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid (CID 515141) is 2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid?
The InChIKey is BTWIKWLZLWUPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O6S/c16-15(17)8-22(18,19)12-4-1-10(2-5-12)11-3-6-13-14(7-11)21-9-20-13/h1-7H,8-9H2,(H,16,17).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid?
2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid has a molecular weight of 320.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid is sourced from PubChem (CID 515141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).