2-(3-methyl-4-methylsulfonylphenoxy)acetate

C10H11O5S- — CID 6947258

IUPAC2-(3-methyl-4-methylsulfonylphenoxy)acetate
SMILESCc1cc(OCC(=O)[O-])ccc1S(C)(=O)=O
InChIInChI=1S/C10H12O5S/c1-7-5-8(15-6-10(11)12)3-4-9(7)16(2,13)14/h3-5H,6H2,1-2H3,(H,11,12)/p-1
InChIKeyAZDBNCXFIOWMOS-UHFFFAOYSA-M
MW243.26 g/mol
LogP-0.47
Rot. Bonds4

About 2-(3-methyl-4-methylsulfonylphenoxy)acetate

2-(3-methyl-4-methylsulfonylphenoxy)acetate (PubChem CID 6947258) has the molecular formula C10H11O5S- and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-(3-methyl-4-methylsulfonylphenoxy)acetate.

Molecular Properties

Compound Name2-(3-methyl-4-methylsulfonylphenoxy)acetate
PubChem CID6947258
Molecular FormulaC10H11O5S-
Molecular Weight243.26 g/mol
Exact Mass243.03
IUPAC Name2-(3-methyl-4-methylsulfonylphenoxy)acetate
SMILESCc1cc(OCC(=O)[O-])ccc1S(C)(=O)=O
InChIInChI=1S/C10H12O5S/c1-7-5-8(15-6-10(11)12)3-4-9(7)16(2,13)14/h3-5H,6H2,1-2H3,(H,11,12)/p-1
InChIKeyAZDBNCXFIOWMOS-UHFFFAOYSA-M
XLogP-0.47
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-methylsulfonylphenoxy)acetate?
The IUPAC name of 2-(3-methyl-4-methylsulfonylphenoxy)acetate (CID 6947258) is 2-(3-methyl-4-methylsulfonylphenoxy)acetate.
What is the SMILES notation for 2-(3-methyl-4-methylsulfonylphenoxy)acetate?
The canonical SMILES for 2-(3-methyl-4-methylsulfonylphenoxy)acetate is Cc1cc(OCC(=O)[O-])ccc1S(C)(=O)=O.
What is the InChIKey of 2-(3-methyl-4-methylsulfonylphenoxy)acetate?
The InChIKey is AZDBNCXFIOWMOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O5S/c1-7-5-8(15-6-10(11)12)3-4-9(7)16(2,13)14/h3-5H,6H2,1-2H3,(H,11,12)/p-1.
What are the key properties of 2-(3-methyl-4-methylsulfonylphenoxy)acetate?
2-(3-methyl-4-methylsulfonylphenoxy)acetate has a molecular weight of 243.26 g/mol, XLogP of -0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-methylsulfonylphenoxy)acetate is sourced from PubChem (CID 6947258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).