methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate

C16H22O4S — CID 19261331

IUPACmethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate
SMILESCOC(=O)C(CC1CCCC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H22O4S/c1-20-16(17)15(11-12-5-3-4-6-12)13-7-9-14(10-8-13)21(2,18)19/h7-10,12,15H,3-6,11H2,1-2H3
InChIKeyJZGAQEVYHMXQQF-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.93
Rot. Bonds5

About methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate

methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate (PubChem CID 19261331) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate
PubChem CID19261331
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Namemethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate
SMILESCOC(=O)C(CC1CCCC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H22O4S/c1-20-16(17)15(11-12-5-3-4-6-12)13-7-9-14(10-8-13)21(2,18)19/h7-10,12,15H,3-6,11H2,1-2H3
InChIKeyJZGAQEVYHMXQQF-UHFFFAOYSA-N
XLogP2.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
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3-(4-(111C)methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
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2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
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Ethyl (4-(methylthio)phenyl)acetate
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3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
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CID 4329829

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate?
The IUPAC name of methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate (CID 19261331) is methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate.
What is the SMILES notation for methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate?
The canonical SMILES for methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate is COC(=O)C(CC1CCCC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate?
The InChIKey is JZGAQEVYHMXQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-20-16(17)15(11-12-5-3-4-6-12)13-7-9-14(10-8-13)21(2,18)19/h7-10,12,15H,3-6,11H2,1-2H3.
What are the key properties of methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate?
methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate has a molecular weight of 310.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 19261331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).