methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate

C11H13ClO5S — CID 99109854

IUPACmethyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate
SMILESCOC(=O)COc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C11H13ClO5S/c1-7-5-10(18(12,14)15)8(2)4-9(7)17-6-11(13)16-3/h4-5H,6H2,1-3H3
InChIKeyKRYOKDHAFOOXFY-UHFFFAOYSA-N
MW292.74 g/mol
LogP1.78
Rot. Bonds4

About methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate

methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate (PubChem CID 99109854) has the molecular formula C11H13ClO5S and a molecular weight of 292.74 g/mol. Its IUPAC name is methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate
PubChem CID99109854
Molecular FormulaC11H13ClO5S
Molecular Weight292.74 g/mol
Exact Mass292.02
IUPAC Namemethyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate
SMILESCOC(=O)COc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C11H13ClO5S/c1-7-5-10(18(12,14)15)8(2)4-9(7)17-6-11(13)16-3/h4-5H,6H2,1-3H3
InChIKeyKRYOKDHAFOOXFY-UHFFFAOYSA-N
XLogP1.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methoxyethoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 43134390
4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 60925970
2,5-dimethyl-4-propoxybenzenesulfonyl chloride
CID 43134395
4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 82910628
4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 61481541
2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
CID 43134383
2,5-dimethyl-4-octoxybenzenesulfonyl chloride
CID 43134384
4-heptoxy-2,5-dimethylbenzenesulfonyl chloride
CID 43247011
4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride
CID 82910392
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
CID 106451024
2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride
CID 82910218

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate?
The IUPAC name of methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate (CID 99109854) is methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate.
What is the SMILES notation for methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate?
The canonical SMILES for methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate is COC(=O)COc1cc(C)c(S(=O)(=O)Cl)cc1C.
What is the InChIKey of methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate?
The InChIKey is KRYOKDHAFOOXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5S/c1-7-5-10(18(12,14)15)8(2)4-9(7)17-6-11(13)16-3/h4-5H,6H2,1-3H3.
What are the key properties of methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate?
methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate has a molecular weight of 292.74 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate is sourced from PubChem (CID 99109854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).