methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate

C19H22O5S — CID 18357810

IUPACmethyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate
SMILESCOC(=O)C(c1ccccc1COc1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C19H22O5S/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(19(20)23-3)25(4,21)22/h5-11,18H,12H2,1-4H3
InChIKeyWELYMNGHEKLYMA-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.14
Rot. Bonds6

About methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate

methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate (PubChem CID 18357810) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate
PubChem CID18357810
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Namemethyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate
SMILESCOC(=O)C(c1ccccc1COc1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C19H22O5S/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(19(20)23-3)25(4,21)22/h5-11,18H,12H2,1-4H3
InChIKeyWELYMNGHEKLYMA-UHFFFAOYSA-N
XLogP3.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxypropan-2-one
CID 123161205
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate
CID 18357827
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-3-hydroxy-N-methylpropanamide
CID 67121861
2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid
CID 139703547
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methylbutanamide
CID 18357808
2-[[2-(diiodomethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 90113511
2-[2-[2-[(2,5-dimethylphenoxy)methyl]phenoxy]phenyl]-2-methoxy-N-methylacetamide
CID 175139513
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid
CID 139703544
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate
CID 11141051
methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate
CID 11758709
2-[[2-(dipropoxymethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 67069161
2-[[2-(dibutoxymethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 67069190

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate?
The IUPAC name of methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate (CID 18357810) is methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate.
What is the SMILES notation for methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate?
The canonical SMILES for methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate is COC(=O)C(c1ccccc1COc1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate?
The InChIKey is WELYMNGHEKLYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5S/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(19(20)23-3)25(4,21)22/h5-11,18H,12H2,1-4H3.
What are the key properties of methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate?
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate has a molecular weight of 362.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate is sourced from PubChem (CID 18357810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).