methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate

C12H15BrO3S — CID 79620621

IUPACmethyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)c1ccccc1Br
InChIInChI=1S/C12H15BrO3S/c1-12(2,11(14)16-3)8-17(15)10-7-5-4-6-9(10)13/h4-7H,8H2,1-3H3
InChIKeyJNQWXNBEOBANSO-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.76
Rot. Bonds4

About methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate

methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate (PubChem CID 79620621) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate
PubChem CID79620621
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Namemethyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)c1ccccc1Br
InChIInChI=1S/C12H15BrO3S/c1-12(2,11(14)16-3)8-17(15)10-7-5-4-6-9(10)13/h4-7H,8H2,1-3H3
InChIKeyJNQWXNBEOBANSO-UHFFFAOYSA-N
XLogP2.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate
CID 79620325
methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate
CID 79620486
methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate
CID 146417505
methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate
CID 79622787
methyl 3-[(2-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619948
2-(2-bromophenyl)sulfinylethanol
CID 143702620
methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate
CID 79619837
3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine
CID 64653060
methyl 3-chlorosulfinyl-2,2-dimethylpropanoate
CID 165452595
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate
CID 116854007

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate (CID 79620621) is methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate is COC(=O)C(C)(C)CS(=O)c1ccccc1Br.
What is the InChIKey of methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate?
The InChIKey is JNQWXNBEOBANSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-12(2,11(14)16-3)8-17(15)10-7-5-4-6-9(10)13/h4-7H,8H2,1-3H3.
What are the key properties of methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate?
methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate has a molecular weight of 319.22 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate is sourced from PubChem (CID 79620621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).