2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid

C14H20O5S — CID 65259917

IUPAC2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
SMILESCC(C)(CCCOc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C14H20O5S/c1-14(2,13(15)16)9-4-10-19-11-5-7-12(8-6-11)20(3,17)18/h5-8H,4,9-10H2,1-3H3,(H,15,16)
InChIKeyHOJRMABCLWSIBI-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.36
Rot. Bonds7

About 2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid

2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid (PubChem CID 65259917) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
PubChem CID65259917
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
SMILESCC(C)(CCCOc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C14H20O5S/c1-14(2,13(15)16)9-4-10-19-11-5-7-12(8-6-11)20(3,17)18/h5-8H,4,9-10H2,1-3H3,(H,15,16)
InChIKeyHOJRMABCLWSIBI-UHFFFAOYSA-N
XLogP2.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol
CID 64807315
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
CID 65260022
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
CID 106714309
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
2,2-dimethyl-6-(4-methylsulfonylphenoxy)hexan-1-amine
CID 106708655
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 50925388

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid?
The IUPAC name of 2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid (CID 65259917) is 2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid is CC(C)(CCCOc1ccc(S(C)(=O)=O)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid?
The InChIKey is HOJRMABCLWSIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-14(2,13(15)16)9-4-10-19-11-5-7-12(8-6-11)20(3,17)18/h5-8H,4,9-10H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid?
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid has a molecular weight of 300.38 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid is sourced from PubChem (CID 65259917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).