2-(4-propan-2-ylsulfonylphenoxy)acetic acid

C11H14O5S — CID 82646763

IUPAC2-(4-propan-2-ylsulfonylphenoxy)acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C11H14O5S/c1-8(2)17(14,15)10-5-3-9(4-6-10)16-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyXRXLYFNNACGRSF-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.33
Rot. Bonds5

About 2-(4-propan-2-ylsulfonylphenoxy)acetic acid

2-(4-propan-2-ylsulfonylphenoxy)acetic acid (PubChem CID 82646763) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylphenoxy)acetic acid
PubChem CID82646763
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name2-(4-propan-2-ylsulfonylphenoxy)acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C11H14O5S/c1-8(2)17(14,15)10-5-3-9(4-6-10)16-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyXRXLYFNNACGRSF-UHFFFAOYSA-N
XLogP1.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenoxy]acetic acid
CID 120537294
2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid
CID 139738775
2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid
CID 104827593
2-[4-(bromomethylsulfonyl)phenoxy]acetic acid
CID 89074219
2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid
CID 79236547
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726
2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid
CID 104656122
2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid
CID 63964634
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid
CID 92649142
2-[4-(2,2-difluoroethylsulfamoyl)phenoxy]acetic acid
CID 115405544
2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid
CID 81036384
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylphenoxy)acetic acid?
The IUPAC name of 2-(4-propan-2-ylsulfonylphenoxy)acetic acid (CID 82646763) is 2-(4-propan-2-ylsulfonylphenoxy)acetic acid.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylphenoxy)acetic acid?
The canonical SMILES for 2-(4-propan-2-ylsulfonylphenoxy)acetic acid is CC(C)S(=O)(=O)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylphenoxy)acetic acid?
The InChIKey is XRXLYFNNACGRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-8(2)17(14,15)10-5-3-9(4-6-10)16-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-propan-2-ylsulfonylphenoxy)acetic acid?
2-(4-propan-2-ylsulfonylphenoxy)acetic acid has a molecular weight of 258.29 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylphenoxy)acetic acid is sourced from PubChem (CID 82646763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).