2-(2-phenylbutylsulfonyl)acetic acid

C12H16O4S — CID 141376754

IUPAC2-(2-phenylbutylsulfonyl)acetic acid
SMILESCCC(CS(=O)(=O)CC(=O)O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-2-10(11-6-4-3-5-7-11)8-17(15,16)9-12(13)14/h3-7,10H,2,8-9H2,1H3,(H,13,14)
InChIKeyHIFKZQWTXPMLOZ-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.68
Rot. Bonds6

About 2-(2-phenylbutylsulfonyl)acetic acid

2-(2-phenylbutylsulfonyl)acetic acid (PubChem CID 141376754) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(2-phenylbutylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(2-phenylbutylsulfonyl)acetic acid
PubChem CID141376754
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-(2-phenylbutylsulfonyl)acetic acid
SMILESCCC(CS(=O)(=O)CC(=O)O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-2-10(11-6-4-3-5-7-11)8-17(15,16)9-12(13)14/h3-7,10H,2,8-9H2,1H3,(H,13,14)
InChIKeyHIFKZQWTXPMLOZ-UHFFFAOYSA-N
XLogP1.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylbutylsulfonyl)acetic acid?
The IUPAC name of 2-(2-phenylbutylsulfonyl)acetic acid (CID 141376754) is 2-(2-phenylbutylsulfonyl)acetic acid.
What is the SMILES notation for 2-(2-phenylbutylsulfonyl)acetic acid?
The canonical SMILES for 2-(2-phenylbutylsulfonyl)acetic acid is CCC(CS(=O)(=O)CC(=O)O)c1ccccc1.
What is the InChIKey of 2-(2-phenylbutylsulfonyl)acetic acid?
The InChIKey is HIFKZQWTXPMLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-2-10(11-6-4-3-5-7-11)8-17(15,16)9-12(13)14/h3-7,10H,2,8-9H2,1H3,(H,13,14).
What are the key properties of 2-(2-phenylbutylsulfonyl)acetic acid?
2-(2-phenylbutylsulfonyl)acetic acid has a molecular weight of 256.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylbutylsulfonyl)acetic acid is sourced from PubChem (CID 141376754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).