methyl 4-(2-chlorophenyl)sulfonylbutanoate

C11H13ClO4S — CID 43378385

IUPACmethyl 4-(2-chlorophenyl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C11H13ClO4S/c1-16-11(13)7-4-8-17(14,15)10-6-3-2-5-9(10)12/h2-3,5-6H,4,7-8H2,1H3
InChIKeyJPQKKZLSZYPHBF-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.07
Rot. Bonds5

About methyl 4-(2-chlorophenyl)sulfonylbutanoate

methyl 4-(2-chlorophenyl)sulfonylbutanoate (PubChem CID 43378385) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)sulfonylbutanoate
PubChem CID43378385
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Namemethyl 4-(2-chlorophenyl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C11H13ClO4S/c1-16-11(13)7-4-8-17(14,15)10-6-3-2-5-9(10)12/h2-3,5-6H,4,7-8H2,1H3
InChIKeyJPQKKZLSZYPHBF-UHFFFAOYSA-N
XLogP2.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-chlorophenyl)sulfonylhexan-3-one
CID 106807675
methyl 4-(4-hydroxyphenyl)sulfonylbutanoate
CID 170957892
4-(2-chlorophenyl)sulfonyl-2-methylbutan-2-ol
CID 139004687
1-(3-azidopropylsulfonyl)-2-chlorobenzene
CID 55138385
N-(5-chloro-2-methoxyphenyl)-3-(2-chlorophenyl)sulfonylpropanamide
CID 8763575
methyl 4-(2-chlorophenyl)sulfanylbutanoate
CID 43378296
3-(2-chlorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide
CID 25162879
6-(2-chlorophenyl)sulfonyl-2,2-dimethylhexan-1-amine
CID 106714731
N-[(2-chlorophenyl)sulfonylmethyl]carbamoyl chloride
CID 56978110
2-(2-chlorophenyl)sulfonylethyl formate
CID 19697051
methyl 2-[4-(2-chlorophenyl)sulfonyloxyphenyl]acetate
CID 7937647
methyl 4-(4-propanoylphenyl)sulfonylbutanoate
CID 82164580

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)sulfonylbutanoate?
The IUPAC name of methyl 4-(2-chlorophenyl)sulfonylbutanoate (CID 43378385) is methyl 4-(2-chlorophenyl)sulfonylbutanoate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)sulfonylbutanoate?
The canonical SMILES for methyl 4-(2-chlorophenyl)sulfonylbutanoate is COC(=O)CCCS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of methyl 4-(2-chlorophenyl)sulfonylbutanoate?
The InChIKey is JPQKKZLSZYPHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-16-11(13)7-4-8-17(14,15)10-6-3-2-5-9(10)12/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of methyl 4-(2-chlorophenyl)sulfonylbutanoate?
methyl 4-(2-chlorophenyl)sulfonylbutanoate has a molecular weight of 276.74 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)sulfonylbutanoate is sourced from PubChem (CID 43378385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).