2-(2-phenylpropylsulfonyl)acetic acid

C11H14O4S — CID 141376765

IUPAC2-(2-phenylpropylsulfonyl)acetic acid
SMILESCC(CS(=O)(=O)CC(=O)O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-9(10-5-3-2-4-6-10)7-16(14,15)8-11(12)13/h2-6,9H,7-8H2,1H3,(H,12,13)
InChIKeyCGGOQPJDXBYBIP-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.29
Rot. Bonds5

About 2-(2-phenylpropylsulfonyl)acetic acid

2-(2-phenylpropylsulfonyl)acetic acid (PubChem CID 141376765) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(2-phenylpropylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(2-phenylpropylsulfonyl)acetic acid
PubChem CID141376765
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-(2-phenylpropylsulfonyl)acetic acid
SMILESCC(CS(=O)(=O)CC(=O)O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-9(10-5-3-2-4-6-10)7-16(14,15)8-11(12)13/h2-6,9H,7-8H2,1H3,(H,12,13)
InChIKeyCGGOQPJDXBYBIP-UHFFFAOYSA-N
XLogP1.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylpropane-1-sulfonic acid
CID 18989058
2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid
CID 80690137
(2S)-2-phenylpropane-1-sulfonyl chloride
CID 98112212
3-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686387
2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid
CID 80691416
2-methyl-2-(2-phenylpropylsulfonylamino)propanoic acid
CID 80686315
N-(2-oxopropyl)-2-phenylpropane-1-sulfonamide
CID 80686698
N-(3-hydroxybutyl)-2-phenylpropane-1-sulfonamide
CID 80686188
2-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686458
N-(1,3-dihydroxypropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686550
2-[(2R)-2-phenylpropyl]sulfonylpropan-2-amine
CID 68807261
(2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 104935033

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylpropylsulfonyl)acetic acid?
The IUPAC name of 2-(2-phenylpropylsulfonyl)acetic acid (CID 141376765) is 2-(2-phenylpropylsulfonyl)acetic acid.
What is the SMILES notation for 2-(2-phenylpropylsulfonyl)acetic acid?
The canonical SMILES for 2-(2-phenylpropylsulfonyl)acetic acid is CC(CS(=O)(=O)CC(=O)O)c1ccccc1.
What is the InChIKey of 2-(2-phenylpropylsulfonyl)acetic acid?
The InChIKey is CGGOQPJDXBYBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-9(10-5-3-2-4-6-10)7-16(14,15)8-11(12)13/h2-6,9H,7-8H2,1H3,(H,12,13).
What are the key properties of 2-(2-phenylpropylsulfonyl)acetic acid?
2-(2-phenylpropylsulfonyl)acetic acid has a molecular weight of 242.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylpropylsulfonyl)acetic acid is sourced from PubChem (CID 141376765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).