2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid

C16H16O5S — CID 54490714

IUPAC2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid
SMILESCCS(=O)(=O)c1cc(-c2ccccc2)ccc1C(O)C(=O)O
InChIInChI=1S/C16H16O5S/c1-2-22(20,21)14-10-12(11-6-4-3-5-7-11)8-9-13(14)15(17)16(18)19/h3-10,15,17H,2H2,1H3,(H,18,19)
InChIKeyXVNBQWKQXUCJPX-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.27
Rot. Bonds5

About 2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid

2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid (PubChem CID 54490714) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid
PubChem CID54490714
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid
SMILESCCS(=O)(=O)c1cc(-c2ccccc2)ccc1C(O)C(=O)O
InChIInChI=1S/C16H16O5S/c1-2-22(20,21)14-10-12(11-6-4-3-5-7-11)8-9-13(14)15(17)16(18)19/h3-10,15,17H,2H2,1H3,(H,18,19)
InChIKeyXVNBQWKQXUCJPX-UHFFFAOYSA-N
XLogP2.27
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
CID 54991408
2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
CID 69103724
2-(difluoromethyl)-5-phenylbenzenesulfonyl fluoride
CID 165448784
2-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-hydroxyacetic acid
CID 46312551
(2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965009
1,1'-biphenyl;propanoyl bromide
CID 175328868
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822726
2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid
CID 107768391
(2S)-2-hydroxy-2-(2-iodophenyl)acetic acid
CID 139199353
bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid
CID 175519098
1,1'-biphenyl;2,3-dihydroxybutanedioic acid
CID 70563433
2-hydroxy-2-(2-iodo-4-propanoylphenyl)acetic acid
CID 134657448

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid (CID 54490714) is 2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid is CCS(=O)(=O)c1cc(-c2ccccc2)ccc1C(O)C(=O)O.
What is the InChIKey of 2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid?
The InChIKey is XVNBQWKQXUCJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-2-22(20,21)14-10-12(11-6-4-3-5-7-11)8-9-13(14)15(17)16(18)19/h3-10,15,17H,2H2,1H3,(H,18,19).
What are the key properties of 2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid?
2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid has a molecular weight of 320.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonyl-4-phenylphenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 54490714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).