methyl 3-(4-bromophenyl)sulfonylpropanoate

C10H11BrO4S — CID 759361

IUPACmethyl 3-(4-bromophenyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrO4S/c1-15-10(12)6-7-16(13,14)9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
InChIKeyDKCXAMHTKGZTRS-UHFFFAOYSA-N
MW307.17 g/mol
LogP1.79
Rot. Bonds4

About methyl 3-(4-bromophenyl)sulfonylpropanoate

methyl 3-(4-bromophenyl)sulfonylpropanoate (PubChem CID 759361) has the molecular formula C10H11BrO4S and a molecular weight of 307.17 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)sulfonylpropanoate
PubChem CID759361
Molecular FormulaC10H11BrO4S
Molecular Weight307.17 g/mol
Exact Mass305.96
IUPAC Namemethyl 3-(4-bromophenyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrO4S/c1-15-10(12)6-7-16(13,14)9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
InChIKeyDKCXAMHTKGZTRS-UHFFFAOYSA-N
XLogP1.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)sulfonylpropanoate?
The IUPAC name of methyl 3-(4-bromophenyl)sulfonylpropanoate (CID 759361) is methyl 3-(4-bromophenyl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)sulfonylpropanoate?
The InChIKey is DKCXAMHTKGZTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4S/c1-15-10(12)6-7-16(13,14)9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of methyl 3-(4-bromophenyl)sulfonylpropanoate?
methyl 3-(4-bromophenyl)sulfonylpropanoate has a molecular weight of 307.17 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)sulfonylpropanoate is sourced from PubChem (CID 759361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).