2-[4-(ethylsulfonylmethyl)phenyl]acetic acid

C11H14O4S — CID 105345558

IUPAC2-[4-(ethylsulfonylmethyl)phenyl]acetic acid
SMILESCCS(=O)(=O)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H14O4S/c1-2-16(14,15)8-10-5-3-9(4-6-10)7-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
InChIKeyHLNYJFOMYCRPCH-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.25
Rot. Bonds5

About 2-[4-(ethylsulfonylmethyl)phenyl]acetic acid

2-[4-(ethylsulfonylmethyl)phenyl]acetic acid (PubChem CID 105345558) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[4-(ethylsulfonylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(ethylsulfonylmethyl)phenyl]acetic acid
PubChem CID105345558
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-[4-(ethylsulfonylmethyl)phenyl]acetic acid
SMILESCCS(=O)(=O)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H14O4S/c1-2-16(14,15)8-10-5-3-9(4-6-10)7-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
InChIKeyHLNYJFOMYCRPCH-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
2-(4-sulfophenyl)acetic acid
CID 5205069
2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
CID 58181248
2-(4-aminophenyl)acetic acid;propanoic acid
CID 175478961
2-[4-(propylsulfonylamino)phenyl]acetic acid
CID 16786405
2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid
CID 46705823
2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid
CID 107746538
2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid
CID 105345572
2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid
CID 82926769
lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819

Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylsulfonylmethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(ethylsulfonylmethyl)phenyl]acetic acid (CID 105345558) is 2-[4-(ethylsulfonylmethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(ethylsulfonylmethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(ethylsulfonylmethyl)phenyl]acetic acid is CCS(=O)(=O)Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(ethylsulfonylmethyl)phenyl]acetic acid?
The InChIKey is HLNYJFOMYCRPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-2-16(14,15)8-10-5-3-9(4-6-10)7-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13).
What are the key properties of 2-[4-(ethylsulfonylmethyl)phenyl]acetic acid?
2-[4-(ethylsulfonylmethyl)phenyl]acetic acid has a molecular weight of 242.30 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylsulfonylmethyl)phenyl]acetic acid is sourced from PubChem (CID 105345558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).