methyl 3-(4-propylsulfonylphenyl)propanoate

C13H18O4S — CID 82550632

IUPACmethyl 3-(4-propylsulfonylphenyl)propanoate
SMILESCCCS(=O)(=O)c1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C13H18O4S/c1-3-10-18(15,16)12-7-4-11(5-8-12)6-9-13(14)17-2/h4-5,7-8H,3,6,9-10H2,1-2H3
InChIKeyKKJDECUWNWHJTO-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.98
Rot. Bonds6

About methyl 3-(4-propylsulfonylphenyl)propanoate

methyl 3-(4-propylsulfonylphenyl)propanoate (PubChem CID 82550632) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 3-(4-propylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-propylsulfonylphenyl)propanoate
PubChem CID82550632
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Namemethyl 3-(4-propylsulfonylphenyl)propanoate
SMILESCCCS(=O)(=O)c1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C13H18O4S/c1-3-10-18(15,16)12-7-4-11(5-8-12)6-9-13(14)17-2/h4-5,7-8H,3,6,9-10H2,1-2H3
InChIKeyKKJDECUWNWHJTO-UHFFFAOYSA-N
XLogP1.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-ethylsulfonylphenyl)butanoate
CID 98033395
3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
methyl 3-[4-[(4-propylphenyl)methyl]phenyl]propanoate
CID 159099314
ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
CID 71277676
methyl 4-(4-hydroxyphenyl)sulfonylbutanoate
CID 170957892
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 4-(4-propanoylphenyl)sulfonylbutanoate
CID 82164580
methyl 3-[ethyl-(4-propylphenyl)sulfonylamino]propanoate
CID 61009529

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-propylsulfonylphenyl)propanoate?
The IUPAC name of methyl 3-(4-propylsulfonylphenyl)propanoate (CID 82550632) is methyl 3-(4-propylsulfonylphenyl)propanoate.
What is the SMILES notation for methyl 3-(4-propylsulfonylphenyl)propanoate?
The canonical SMILES for methyl 3-(4-propylsulfonylphenyl)propanoate is CCCS(=O)(=O)c1ccc(CCC(=O)OC)cc1.
What is the InChIKey of methyl 3-(4-propylsulfonylphenyl)propanoate?
The InChIKey is KKJDECUWNWHJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-10-18(15,16)12-7-4-11(5-8-12)6-9-13(14)17-2/h4-5,7-8H,3,6,9-10H2,1-2H3.
What are the key properties of methyl 3-(4-propylsulfonylphenyl)propanoate?
methyl 3-(4-propylsulfonylphenyl)propanoate has a molecular weight of 270.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-propylsulfonylphenyl)propanoate is sourced from PubChem (CID 82550632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).