ethyl 3-(4-bromophenyl)sulfonylpropanoate

C11H13BrO4S — CID 2054206

IUPACethyl 3-(4-bromophenyl)sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO4S/c1-2-16-11(13)7-8-17(14,15)10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyQMYJBBSLEOXIGT-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.18
Rot. Bonds5

About ethyl 3-(4-bromophenyl)sulfonylpropanoate

ethyl 3-(4-bromophenyl)sulfonylpropanoate (PubChem CID 2054206) has the molecular formula C11H13BrO4S and a molecular weight of 321.19 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)sulfonylpropanoate
PubChem CID2054206
Molecular FormulaC11H13BrO4S
Molecular Weight321.19 g/mol
Exact Mass319.97
IUPAC Nameethyl 3-(4-bromophenyl)sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO4S/c1-2-16-11(13)7-8-17(14,15)10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyQMYJBBSLEOXIGT-UHFFFAOYSA-N
XLogP2.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
3-(4-Bromobenzenesulfonyl)propanoic acid
CID 838566
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
2-(4-Bromobenzenesulfonyl)ethan-1-ol
CID 15918507
2-(4-Bromobenzenesulfonyl)-2-methylpropanoic acid
CID 47003218
2-(4-Bromobenzenesulfonyl)acetic acid
CID 7744990
2-(3-Bromobenzenesulfonyl)acetic acid
CID 13165678
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
2-((4-Bromophenyl)sulfanyl)propanoic acid
CID 16773930
Methyl 2-((4-bromophenyl)sulfonyl)acetate
CID 593405
methyl (2E)-3-[(4-bromophenyl)sulfonyl]prop-2-enoate
CID 806000
1-Bromo-4-(ethanesulfonyl)benzene
CID 11572352

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)sulfonylpropanoate?
The IUPAC name of ethyl 3-(4-bromophenyl)sulfonylpropanoate (CID 2054206) is ethyl 3-(4-bromophenyl)sulfonylpropanoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)sulfonylpropanoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)sulfonylpropanoate is CCOC(=O)CCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenyl)sulfonylpropanoate?
The InChIKey is QMYJBBSLEOXIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4S/c1-2-16-11(13)7-8-17(14,15)10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(4-bromophenyl)sulfonylpropanoate?
ethyl 3-(4-bromophenyl)sulfonylpropanoate has a molecular weight of 321.19 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)sulfonylpropanoate is sourced from PubChem (CID 2054206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).