2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid

C16H16O4S — CID 45483015

IUPAC2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H16O4S/c17-16(18)12-21(19,20)11-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,17,18)
InChIKeyPPYPHJNYICUMPA-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.40
Rot. Bonds6

About 2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid

2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid (PubChem CID 45483015) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid
PubChem CID45483015
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H16O4S/c17-16(18)12-21(19,20)11-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,17,18)
InChIKeyPPYPHJNYICUMPA-UHFFFAOYSA-N
XLogP2.40
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid?
The IUPAC name of 2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid (CID 45483015) is 2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid.
What is the SMILES notation for 2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid?
The canonical SMILES for 2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid is O=C(O)CS(=O)(=O)CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid?
The InChIKey is PPYPHJNYICUMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c17-16(18)12-21(19,20)11-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,17,18).
What are the key properties of 2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid?
2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid has a molecular weight of 304.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-phenylphenyl)ethylsulfonyl]acetic acid is sourced from PubChem (CID 45483015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).