ethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate

C13H15BrO4S — CID 59610021

IUPACethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate
SMILESCCOC(=O)C(Br)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C13H15BrO4S/c1-2-18-13(15)12(14)9-3-5-10(6-4-9)19(16,17)11-7-8-11/h3-6,11-12H,2,7-8H2,1H3
InChIKeyIXKOHXXLCBYTMC-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.62
Rot. Bonds5

About ethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate

ethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate (PubChem CID 59610021) has the molecular formula C13H15BrO4S and a molecular weight of 347.23 g/mol. Its IUPAC name is ethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate
PubChem CID59610021
Molecular FormulaC13H15BrO4S
Molecular Weight347.23 g/mol
Exact Mass345.99
IUPAC Nameethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate
SMILESCCOC(=O)C(Br)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C13H15BrO4S/c1-2-18-13(15)12(14)9-3-5-10(6-4-9)19(16,17)11-7-8-11/h3-6,11-12H,2,7-8H2,1H3
InChIKeyIXKOHXXLCBYTMC-UHFFFAOYSA-N
XLogP2.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate
CID 59285460
1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene
CID 166150417
ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate
CID 97296459
ethyl 2-bromo-2-(4-hydroxyphenyl)acetate
CID 88979124
ethyl 2-(4-cyclopropylsulfonylphenyl)-2-(1-methoxypentan-3-yloxy)acetate
CID 123321770
ethyl 2-bromo-2-[4-(bromomethyl)phenyl]acetate
CID 171340266
1-butoxy-4-cyclopropylsulfonylbenzene
CID 170120338
2-amino-1-(4-cyclopentylsulfonylphenyl)ethanol
CID 82501956
ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate
CID 67249712
ethyl 2-bromo-2-(4-bromo-3-fluorophenyl)acetate
CID 166470674
ethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate
CID 175473877
diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 7046713

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate?
The IUPAC name of ethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate (CID 59610021) is ethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate.
What is the SMILES notation for ethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate?
The canonical SMILES for ethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate is CCOC(=O)C(Br)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of ethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate?
The InChIKey is IXKOHXXLCBYTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4S/c1-2-18-13(15)12(14)9-3-5-10(6-4-9)19(16,17)11-7-8-11/h3-6,11-12H,2,7-8H2,1H3.
What are the key properties of ethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate?
ethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate has a molecular weight of 347.23 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate is sourced from PubChem (CID 59610021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).