2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate

C12H15BrO4S — CID 67219058

IUPAC2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO4S/c1-9(2)12(14)17-7-8-18(15,16)11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3
InChIKeyHZSXUOZPNMVJBS-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.42
Rot. Bonds5

About 2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate

2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate (PubChem CID 67219058) has the molecular formula C12H15BrO4S and a molecular weight of 335.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate
PubChem CID67219058
Molecular FormulaC12H15BrO4S
Molecular Weight335.22 g/mol
Exact Mass333.99
IUPAC Name2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO4S/c1-9(2)12(14)17-7-8-18(15,16)11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3
InChIKeyHZSXUOZPNMVJBS-UHFFFAOYSA-N
XLogP2.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid
CID 55096547
2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid
CID 43468745
1-bromo-4-(2-methylpropylsulfonyl)benzene
CID 56776816
2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587
2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate
CID 151914028
2-(4-bromophenyl)sulfonyl-N-methylethanamine
CID 60641137
N-[2-(4-bromophenyl)sulfonylethyl]-2-methoxyethanamine
CID 103603052
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid
CID 63338403
2-(4-bromophenyl)sulfonylacetate
CID 7744989
1-(4-bromophenyl)sulfonyl-3-methoxypropan-2-one
CID 107508460

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate?
The IUPAC name of 2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate (CID 67219058) is 2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate.
What is the SMILES notation for 2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate?
The canonical SMILES for 2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate is CC(C)C(=O)OCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate?
The InChIKey is HZSXUOZPNMVJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4S/c1-9(2)12(14)17-7-8-18(15,16)11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate?
2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate has a molecular weight of 335.22 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate is sourced from PubChem (CID 67219058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).