ethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate

C12H15BrO5S — CID 138972129

IUPACethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate
SMILESCCOC(=O)C(OCCBr)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15BrO5S/c1-2-17-11(14)12(18-9-8-13)19(15,16)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3
InChIKeyMYHGYKBCLNUURT-UHFFFAOYSA-N
MW351.22 g/mol
LogP1.76
Rot. Bonds7

About ethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate

ethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate (PubChem CID 138972129) has the molecular formula C12H15BrO5S and a molecular weight of 351.22 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate
PubChem CID138972129
Molecular FormulaC12H15BrO5S
Molecular Weight351.22 g/mol
Exact Mass349.98
IUPAC Nameethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate
SMILESCCOC(=O)C(OCCBr)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15BrO5S/c1-2-17-11(14)12(18-9-8-13)19(15,16)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3
InChIKeyMYHGYKBCLNUURT-UHFFFAOYSA-N
XLogP1.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
Methyl 2-(benzenesulfonyl)-2-fluoroacetate
CID 14929166
Ethyl 2-(benzenesulfonyl)propanoate
CID 10728867
Ethyl 3-(phenylsulfonyl)propanoate
CID 14936371
Ethyl 3-(4-fluorobenzenesulfonyl)propanoate
CID 43243101
Ethyl 3-(benzenesulfinyl)propanoate
CID 322461

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate (CID 138972129) is ethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate is CCOC(=O)C(OCCBr)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate?
The InChIKey is MYHGYKBCLNUURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO5S/c1-2-17-11(14)12(18-9-8-13)19(15,16)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate?
ethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate has a molecular weight of 351.22 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate is sourced from PubChem (CID 138972129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).