methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate

C16H21ClO4S — CID 54447124

IUPACmethyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate
SMILESCOC(=O)C(CC1CCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C16H21ClO4S/c1-21-16(18)13(9-11-5-3-4-6-11)12-7-8-15(14(17)10-12)22(2,19)20/h7-8,10-11,13H,3-6,9H2,1-2H3
InChIKeyWSHPIBZZHKPTRF-UHFFFAOYSA-N
MW344.86 g/mol
LogP3.58
Rot. Bonds5

About methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate

methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate (PubChem CID 54447124) has the molecular formula C16H21ClO4S and a molecular weight of 344.86 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate
PubChem CID54447124
Molecular FormulaC16H21ClO4S
Molecular Weight344.86 g/mol
Exact Mass344.08
IUPAC Namemethyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate
SMILESCOC(=O)C(CC1CCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C16H21ClO4S/c1-21-16(18)13(9-11-5-3-4-6-11)12-7-8-15(14(17)10-12)22(2,19)20/h7-8,10-11,13H,3-6,9H2,1-2H3
InChIKeyWSHPIBZZHKPTRF-UHFFFAOYSA-N
XLogP3.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate?
The IUPAC name of methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate (CID 54447124) is methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate.
What is the SMILES notation for methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate?
The canonical SMILES for methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate is COC(=O)C(CC1CCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate?
The InChIKey is WSHPIBZZHKPTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4S/c1-21-16(18)13(9-11-5-3-4-6-11)12-7-8-15(14(17)10-12)22(2,19)20/h7-8,10-11,13H,3-6,9H2,1-2H3.
What are the key properties of methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate?
methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate has a molecular weight of 344.86 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoate is sourced from PubChem (CID 54447124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).