2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid

C11H14O5S2 — CID 106677371

IUPAC2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid
SMILESCS(=O)(=O)CCS(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H14O5S2/c1-18(15,16)8-7-17(14)10(11(12)13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,12,13)
InChIKeyZHCFQCVLXKAARW-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.61
Rot. Bonds6

About 2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid

2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid (PubChem CID 106677371) has the molecular formula C11H14O5S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid
PubChem CID106677371
Molecular FormulaC11H14O5S2
Molecular Weight290.36 g/mol
Exact Mass290.03
IUPAC Name2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid
SMILESCS(=O)(=O)CCS(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H14O5S2/c1-18(15,16)8-7-17(14)10(11(12)13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,12,13)
InChIKeyZHCFQCVLXKAARW-UHFFFAOYSA-N
XLogP0.61
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid
CID 123116273
(2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid
CID 103862434
N-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine
CID 64676485
1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one
CID 103458038
2-butan-2-ylsulfinyl-2-phenylacetic acid
CID 106677328
(2-methylsulfonyl-1-phenylethyl)benzene
CID 23546848
5-methylsulfonyl-2-phenylpentan-1-ol
CID 66058366
1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone
CID 95753443
N-[(1R)-2-hydroxy-1-phenylethyl]-3-methylsulfonylpropanamide
CID 103946356
3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid
CID 79859062
4-methylsulfonyl-1-(4-phenylphenyl)butan-1-ol
CID 65148469

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid?
The IUPAC name of 2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid (CID 106677371) is 2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid.
What is the SMILES notation for 2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid?
The canonical SMILES for 2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid is CS(=O)(=O)CCS(=O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid?
The InChIKey is ZHCFQCVLXKAARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S2/c1-18(15,16)8-7-17(14)10(11(12)13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,12,13).
What are the key properties of 2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid?
2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid has a molecular weight of 290.36 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid is sourced from PubChem (CID 106677371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).