5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid

C15H22O4S — CID 65098146

IUPAC5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid
SMILESCCS(=O)(=O)CCCC(Cc1ccccc1C)C(=O)O
InChIInChI=1S/C15H22O4S/c1-3-20(18,19)10-6-9-14(15(16)17)11-13-8-5-4-7-12(13)2/h4-5,7-8,14H,3,6,9-11H2,1-2H3,(H,16,17)
InChIKeyKYFFHRZRVDSXFZ-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.45
Rot. Bonds8

About 5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid

5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid (PubChem CID 65098146) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid
PubChem CID65098146
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid
SMILESCCS(=O)(=O)CCCC(Cc1ccccc1C)C(=O)O
InChIInChI=1S/C15H22O4S/c1-3-20(18,19)10-6-9-14(15(16)17)11-13-8-5-4-7-12(13)2/h4-5,7-8,14H,3,6,9-11H2,1-2H3,(H,16,17)
InChIKeyKYFFHRZRVDSXFZ-UHFFFAOYSA-N
XLogP2.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid
CID 81113888
5-ethylsulfonyl-N-methyl-1-(2-methylphenyl)pentan-2-amine
CID 65095703
5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentan-1-amine
CID 65096858
2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid
CID 79227289
4-ethylsulfonyl-1-(2-methylphenyl)butan-2-amine
CID 65017432
4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid
CID 79419142
5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one
CID 103344201
2-[(2-methylphenyl)methyl]hex-4-enoic acid
CID 79421153
(2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid
CID 97324622
2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid
CID 79418739
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid?
The IUPAC name of 5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid (CID 65098146) is 5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid.
What is the SMILES notation for 5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid?
The canonical SMILES for 5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid is CCS(=O)(=O)CCCC(Cc1ccccc1C)C(=O)O.
What is the InChIKey of 5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid?
The InChIKey is KYFFHRZRVDSXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-3-20(18,19)10-6-9-14(15(16)17)11-13-8-5-4-7-12(13)2/h4-5,7-8,14H,3,6,9-11H2,1-2H3,(H,16,17).
What are the key properties of 5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid?
5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid has a molecular weight of 298.40 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid is sourced from PubChem (CID 65098146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).