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

C21H30O6S — CID 67482144

IUPACmethyl 2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoate
SMILESCOC(=O)C(CC1CCCC1OC1CCCCO1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H30O6S/c1-25-21(22)18(15-9-11-17(12-10-15)28(2,23)24)14-16-6-5-7-19(16)27-20-8-3-4-13-26-20/h9-12,16,18-20H,3-8,13-14H2,1-2H3
InChIKeyFPAXVLRYGWWBRP-UHFFFAOYSA-N
MW410.53 g/mol
LogP3.45
Rot. Bonds7

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

methyl 2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoate (PubChem CID 67482144) has the molecular formula C21H30O6S and a molecular weight of 410.53 g/mol. Its IUPAC name is methyl 2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoate
PubChem CID67482144
Molecular FormulaC21H30O6S
Molecular Weight410.53 g/mol
Exact Mass410.18
IUPAC Namemethyl 2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoate
SMILESCOC(=O)C(CC1CCCC1OC1CCCCO1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H30O6S/c1-25-21(22)18(15-9-11-17(12-10-15)28(2,23)24)14-16-6-5-7-19(16)27-20-8-3-4-13-26-20/h9-12,16,18-20H,3-8,13-14H2,1-2H3
InChIKeyFPAXVLRYGWWBRP-UHFFFAOYSA-N
XLogP3.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoate?
The IUPAC name of methyl 2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoate (CID 67482144) is methyl 2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoate.
What is the SMILES notation for methyl 2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoate?
The canonical SMILES for methyl 2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoate is COC(=O)C(CC1CCCC1OC1CCCCO1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoate?
The InChIKey is FPAXVLRYGWWBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6S/c1-25-21(22)18(15-9-11-17(12-10-15)28(2,23)24)14-16-6-5-7-19(16)27-20-8-3-4-13-26-20/h9-12,16,18-20H,3-8,13-14H2,1-2H3.
What are the key properties of methyl 2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoate?
methyl 2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoate has a molecular weight of 410.53 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylsulfonylphenyl)-3-[2-(oxan-2-yloxy)cyclopentyl]propanoate is sourced from PubChem (CID 67482144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).