2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid

C12H16O4S — CID 70531745

IUPAC2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid
SMILESCC(C)CS(=O)(=O)c1ccccc1CC(=O)O
InChIInChI=1S/C12H16O4S/c1-9(2)8-17(15,16)11-6-4-3-5-10(11)7-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKeyMHUSUWUABWPLEN-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.74
Rot. Bonds5

About 2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid

2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid (PubChem CID 70531745) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid
PubChem CID70531745
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid
SMILESCC(C)CS(=O)(=O)c1ccccc1CC(=O)O
InChIInChI=1S/C12H16O4S/c1-9(2)8-17(15,16)11-6-4-3-5-10(11)7-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKeyMHUSUWUABWPLEN-UHFFFAOYSA-N
XLogP1.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid (CID 70531745) is 2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid is CC(C)CS(=O)(=O)c1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid?
The InChIKey is MHUSUWUABWPLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9(2)8-17(15,16)11-6-4-3-5-10(11)7-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid?
2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid has a molecular weight of 256.32 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid is sourced from PubChem (CID 70531745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).