butyl 2-(3-methylsulfonylphenoxy)acetate

C13H18O5S — CID 54942460

IUPACbutyl 2-(3-methylsulfonylphenoxy)acetate
SMILESCCCCOC(=O)COc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H18O5S/c1-3-4-8-17-13(14)10-18-11-6-5-7-12(9-11)19(2,15)16/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyNTEMWZIJJYRIJH-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.81
Rot. Bonds7

About butyl 2-(3-methylsulfonylphenoxy)acetate

butyl 2-(3-methylsulfonylphenoxy)acetate (PubChem CID 54942460) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is butyl 2-(3-methylsulfonylphenoxy)acetate.

Molecular Properties

Compound Namebutyl 2-(3-methylsulfonylphenoxy)acetate
PubChem CID54942460
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Namebutyl 2-(3-methylsulfonylphenoxy)acetate
SMILESCCCCOC(=O)COc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H18O5S/c1-3-4-8-17-13(14)10-18-11-6-5-7-12(9-11)19(2,15)16/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyNTEMWZIJJYRIJH-UHFFFAOYSA-N
XLogP1.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(3-fluorophenoxy)acetate
CID 60644291
butyl 2-(3-acetamidophenoxy)acetate
CID 54941709
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
6-(3-methylsulfonylphenoxy)hexan-1-ol
CID 107705404
N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine
CID 62583062
2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid
CID 106807028
5-(3-methylsulfonylphenoxy)-N-propylpentan-1-amine
CID 62486291
propyl 2-(3-methylphenoxy)acetate
CID 78907736
3-octadecoxybenzenesulfonamide
CID 142668832
1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone
CID 63904019
propyl 2-(3-ethylphenoxy)acetate
CID 71628037

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-methylsulfonylphenoxy)acetate?
The IUPAC name of butyl 2-(3-methylsulfonylphenoxy)acetate (CID 54942460) is butyl 2-(3-methylsulfonylphenoxy)acetate.
What is the SMILES notation for butyl 2-(3-methylsulfonylphenoxy)acetate?
The canonical SMILES for butyl 2-(3-methylsulfonylphenoxy)acetate is CCCCOC(=O)COc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of butyl 2-(3-methylsulfonylphenoxy)acetate?
The InChIKey is NTEMWZIJJYRIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-3-4-8-17-13(14)10-18-11-6-5-7-12(9-11)19(2,15)16/h5-7,9H,3-4,8,10H2,1-2H3.
What are the key properties of butyl 2-(3-methylsulfonylphenoxy)acetate?
butyl 2-(3-methylsulfonylphenoxy)acetate has a molecular weight of 286.35 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-methylsulfonylphenoxy)acetate is sourced from PubChem (CID 54942460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).