2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid

C16H16O4S — CID 515129

IUPAC2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H16O4S/c1-16(2,15(17)18)21(19,20)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,17,18)
InChIKeyDGRXTNVSVYNFOF-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.99
Rot. Bonds4

About 2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid

2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid (PubChem CID 515129) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid
PubChem CID515129
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H16O4S/c1-16(2,15(17)18)21(19,20)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,17,18)
InChIKeyDGRXTNVSVYNFOF-UHFFFAOYSA-N
XLogP2.99
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid?
The IUPAC name of 2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid (CID 515129) is 2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid?
The canonical SMILES for 2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid is CC(C)(C(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid?
The InChIKey is DGRXTNVSVYNFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-16(2,15(17)18)21(19,20)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,17,18).
What are the key properties of 2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid?
2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-phenylphenyl)sulfonylpropanoic acid is sourced from PubChem (CID 515129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).