2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid

C21H30O6S — CID 150396843

IUPAC2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid
SMILESCC(CC1CCCC1OC1CCCCO1)(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H30O6S/c1-21(20(22)23,16-9-11-17(12-10-16)28(2,24)25)14-15-6-5-7-18(15)27-19-8-3-4-13-26-19/h9-12,15,18-19H,3-8,13-14H2,1-2H3,(H,22,23)
InChIKeyHCXNXJVGEHJMIC-UHFFFAOYSA-N
MW410.53 g/mol
LogP3.53
Rot. Bonds7

About 2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid

2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid (PubChem CID 150396843) has the molecular formula C21H30O6S and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid
PubChem CID150396843
Molecular FormulaC21H30O6S
Molecular Weight410.53 g/mol
Exact Mass410.18
IUPAC Name2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid
SMILESCC(CC1CCCC1OC1CCCCO1)(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H30O6S/c1-21(20(22)23,16-9-11-17(12-10-16)28(2,24)25)14-15-6-5-7-18(15)27-19-8-3-4-13-26-19/h9-12,15,18-19H,3-8,13-14H2,1-2H3,(H,22,23)
InChIKeyHCXNXJVGEHJMIC-UHFFFAOYSA-N
XLogP3.53
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,2S)-2-[(2R)-oxan-2-yl]oxycyclopentyl]methanol
CID 98113125
4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane
CID 67679889
4-(dimethylsulfamoyl)-N-[(2R)-oxan-2-yl]oxybenzamide
CID 94824413
4-(dimethylsulfamoyl)-N-(oxan-2-yloxy)benzamide
CID 51103221
2-(oxan-2-yloxy)cyclopentan-1-ol
CID 86732994
(2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane
CID 125486250
cis-(1S,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 86316698
trans-(1R,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 124784404
2-(2,3-dichlorophenyl)-N-(methylcarbamoyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanamide
CID 67487226
3-amino-3-(4-methylsulfonylphenyl)butanoic acid
CID 64664945
methyl 2-hydroxyacetate;2-(oxan-2-yloxy)oxane
CID 67915115
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-methylsulfonylbenzamide
CID 66195367

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid?
The IUPAC name of 2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid (CID 150396843) is 2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid?
The canonical SMILES for 2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid is CC(CC1CCCC1OC1CCCCO1)(C(=O)O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid?
The InChIKey is HCXNXJVGEHJMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6S/c1-21(20(22)23,16-9-11-17(12-10-16)28(2,24)25)14-15-6-5-7-18(15)27-19-8-3-4-13-26-19/h9-12,15,18-19H,3-8,13-14H2,1-2H3,(H,22,23).
What are the key properties of 2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid?
2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid has a molecular weight of 410.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoic acid is sourced from PubChem (CID 150396843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).