2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid

C17H18O4S — CID 176514258

IUPAC2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H18O4S/c1-17(2,16(18)19)14-6-4-5-13(11-14)12-7-9-15(10-8-12)22(3,20)21/h4-11H,1-3H3,(H,18,19)
InChIKeyOSEHCXSQTPNBPD-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.12
Rot. Bonds4

About 2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid

2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid (PubChem CID 176514258) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid
PubChem CID176514258
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H18O4S/c1-17(2,16(18)19)14-6-4-5-13(11-14)12-7-9-15(10-8-12)22(3,20)21/h4-11H,1-3H3,(H,18,19)
InChIKeyOSEHCXSQTPNBPD-UHFFFAOYSA-N
XLogP3.12
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-methyl-2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
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2-(3-chlorophenyl)-2-methylpropanoic acid
CID 15582644
2-[3-(2,5-difluorophenyl)phenyl]-2-methylpropanoic acid
CID 176514272
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CID 68567759
CID 131866586
CID 131866586
2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate
CID 39233695
2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid
CID 162663752
2-methyl-2-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid
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2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid
CID 166242412

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid (CID 176514258) is 2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid is CC(C)(C(=O)O)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid?
The InChIKey is OSEHCXSQTPNBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-17(2,16(18)19)14-6-4-5-13(11-14)12-7-9-15(10-8-12)22(3,20)21/h4-11H,1-3H3,(H,18,19).
What are the key properties of 2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid?
2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid has a molecular weight of 318.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 176514258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).