2-(4-benzylsulfonylphenyl)acetic acid

C15H14O4S — CID 3545091

IUPAC2-(4-benzylsulfonylphenyl)acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C15H14O4S/c16-15(17)10-12-6-8-14(9-7-12)20(18,19)11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)
InChIKeyBKIRRWJGBFFDIK-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.29
Rot. Bonds5

About 2-(4-benzylsulfonylphenyl)acetic acid

2-(4-benzylsulfonylphenyl)acetic acid (PubChem CID 3545091) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-(4-benzylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-benzylsulfonylphenyl)acetic acid
PubChem CID3545091
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name2-(4-benzylsulfonylphenyl)acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C15H14O4S/c16-15(17)10-12-6-8-14(9-7-12)20(18,19)11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)
InChIKeyBKIRRWJGBFFDIK-UHFFFAOYSA-N
XLogP2.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylphenyl)acetic acid?
The IUPAC name of 2-(4-benzylsulfonylphenyl)acetic acid (CID 3545091) is 2-(4-benzylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-(4-benzylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-(4-benzylsulfonylphenyl)acetic acid is O=C(O)Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 2-(4-benzylsulfonylphenyl)acetic acid?
The InChIKey is BKIRRWJGBFFDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c16-15(17)10-12-6-8-14(9-7-12)20(18,19)11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17).
What are the key properties of 2-(4-benzylsulfonylphenyl)acetic acid?
2-(4-benzylsulfonylphenyl)acetic acid has a molecular weight of 290.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylphenyl)acetic acid is sourced from PubChem (CID 3545091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).