methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate

C14H20O4S — CID 115461291

IUPACmethyl 2-[2-(butylsulfonylmethyl)phenyl]acetate
SMILESCCCCS(=O)(=O)Cc1ccccc1CC(=O)OC
InChIInChI=1S/C14H20O4S/c1-3-4-9-19(16,17)11-13-8-6-5-7-12(13)10-14(15)18-2/h5-8H,3-4,9-11H2,1-2H3
InChIKeyOIPQPVAAGCYDMA-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.12
Rot. Bonds7

About methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate

methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate (PubChem CID 115461291) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(butylsulfonylmethyl)phenyl]acetate
PubChem CID115461291
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Namemethyl 2-[2-(butylsulfonylmethyl)phenyl]acetate
SMILESCCCCS(=O)(=O)Cc1ccccc1CC(=O)OC
InChIInChI=1S/C14H20O4S/c1-3-4-9-19(16,17)11-13-8-6-5-7-12(13)10-14(15)18-2/h5-8H,3-4,9-11H2,1-2H3
InChIKeyOIPQPVAAGCYDMA-UHFFFAOYSA-N
XLogP2.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate
CID 115461314
methyl 2-(2-butylphenyl)acetate
CID 141125258
[2-(octylsulfonylmethyl)phenyl]methanol
CID 167543191
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-(2-octoxyphenyl)acetate
CID 70186261
1-bromo-2-(nonylsulfonylmethyl)benzene
CID 167684475
methyl 2-[2-[(2-butoxyethylamino)methyl]phenyl]acetate
CID 115461715
methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate
CID 115463243
methyl 2-[(2-bromophenyl)methylsulfonyl]acetate
CID 15626801
methyl 2-(2-methylsulfonyloxyphenyl)acetate
CID 140986015
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
2-(2-methoxy-2-oxoethyl)phenolate
CID 19356399

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate (CID 115461291) is methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate is CCCCS(=O)(=O)Cc1ccccc1CC(=O)OC.
What is the InChIKey of methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate?
The InChIKey is OIPQPVAAGCYDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-3-4-9-19(16,17)11-13-8-6-5-7-12(13)10-14(15)18-2/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate?
methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate has a molecular weight of 284.38 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate is sourced from PubChem (CID 115461291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).