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

C14H20O4S — CID 82926769

IUPAC2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid
SMILESCCC(CC)CS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H20O4S/c1-3-11(4-2)10-19(17,18)13-7-5-12(6-8-13)9-14(15)16/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyNRILBCIACUQOMK-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.52
Rot. Bonds7

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

2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid (PubChem CID 82926769) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid
PubChem CID82926769
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid
SMILESCCC(CC)CS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H20O4S/c1-3-11(4-2)10-19(17,18)13-7-5-12(6-8-13)9-14(15)16/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyNRILBCIACUQOMK-UHFFFAOYSA-N
XLogP2.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
CID 43440376
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
2-(4-sulfophenyl)acetic acid
CID 5205069
2-[4-(2-methylbutylsulfamoyl)phenyl]acetic acid
CID 62694334
2-[4-(ethylsulfonylmethyl)phenyl]acetic acid
CID 105345558
2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid
CID 82928650
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid
CID 115942726
2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid
CID 119223415
2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 107043081
2-[4-(4-sulfophenyl)phenyl]acetic acid
CID 58150649
2-[4-[ethyl(2-methylpropyl)sulfamoyl]phenyl]acetic acid
CID 43440509

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid (CID 82926769) is 2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid is CCC(CC)CS(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid?
The InChIKey is NRILBCIACUQOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-3-11(4-2)10-19(17,18)13-7-5-12(6-8-13)9-14(15)16/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid?
2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid has a molecular weight of 284.38 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid is sourced from PubChem (CID 82926769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).