ethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate

C11H13ClO5S — CID 117472663

IUPACethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(Cl)cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H13ClO5S/c1-3-17-11(14)10(13)7-4-8(12)6-9(5-7)18(2,15)16/h4-6,10,13H,3H2,1-2H3
InChIKeyKANHTCMBZFLZBK-UHFFFAOYSA-N
MW292.74 g/mol
LogP1.34
Rot. Bonds4

About ethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate

ethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate (PubChem CID 117472663) has the molecular formula C11H13ClO5S and a molecular weight of 292.74 g/mol. Its IUPAC name is ethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate
PubChem CID117472663
Molecular FormulaC11H13ClO5S
Molecular Weight292.74 g/mol
Exact Mass292.02
IUPAC Nameethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(Cl)cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H13ClO5S/c1-3-17-11(14)10(13)7-4-8(12)6-9(5-7)18(2,15)16/h4-6,10,13H,3H2,1-2H3
InChIKeyKANHTCMBZFLZBK-UHFFFAOYSA-N
XLogP1.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate
CID 117329427
2-(3-chloro-5-methylsulfonylphenyl)propan-1-ol
CID 117374989
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 2-(3,5-dichloro-4-fluorophenyl)-2-hydroxyacetate
CID 117420956
ethyl 2-(5-chloro-2,3-dimethylphenyl)-2-hydroxyacetate
CID 117358770
ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate
CID 118722954
ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate
CID 117379961
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117374774
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117335732
methyl 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate
CID 117305837

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate (CID 117472663) is ethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1cc(Cl)cc(S(C)(=O)=O)c1.
What is the InChIKey of ethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate?
The InChIKey is KANHTCMBZFLZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5S/c1-3-17-11(14)10(13)7-4-8(12)6-9(5-7)18(2,15)16/h4-6,10,13H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate?
ethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate has a molecular weight of 292.74 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117472663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).