methyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate

C21H23BrO8S2 — CID 160652663

IUPACmethyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate
SMILESC=C(C)c1ccc(C(=O)OC)cc1S(C)(=O)=O.COC(=O)c1ccc(Br)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H14O4S.C9H9BrO4S/c1-8(2)10-6-5-9(12(13)16-3)7-11(10)17(4,14)15;1-14-9(11)6-3-4-7(10)8(5-6)15(2,12)13/h5-7H,1H2,2-4H3;3-5H,1-2H3
InChIKeyRKQAORSDAGGVGJ-UHFFFAOYSA-N
MW547.45 g/mol
LogP3.55
Rot. Bonds5

About methyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate

methyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate (PubChem CID 160652663) has the molecular formula C21H23BrO8S2 and a molecular weight of 547.45 g/mol. Its IUPAC name is methyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate
PubChem CID160652663
Molecular FormulaC21H23BrO8S2
Molecular Weight547.45 g/mol
Exact Mass546.00
IUPAC Namemethyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate
SMILESC=C(C)c1ccc(C(=O)OC)cc1S(C)(=O)=O.COC(=O)c1ccc(Br)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H14O4S.C9H9BrO4S/c1-8(2)10-6-5-9(12(13)16-3)7-11(10)17(4,14)15;1-14-9(11)6-3-4-7(10)8(5-6)15(2,12)13/h5-7H,1H2,2-4H3;3-5H,1-2H3
InChIKeyRKQAORSDAGGVGJ-UHFFFAOYSA-N
XLogP3.55
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate
CID 11831969
methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate
CID 58020795
methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate
CID 155271638
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
methyl 3-cyclopropyloxy-4-prop-1-en-2-ylbenzoate
CID 167708846
dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate
CID 26951548
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507966
dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate?
The IUPAC name of methyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate (CID 160652663) is methyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate.
What is the SMILES notation for methyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate?
The canonical SMILES for methyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate is C=C(C)c1ccc(C(=O)OC)cc1S(C)(=O)=O.COC(=O)c1ccc(Br)c(S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate?
The InChIKey is RKQAORSDAGGVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S.C9H9BrO4S/c1-8(2)10-6-5-9(12(13)16-3)7-11(10)17(4,14)15;1-14-9(11)6-3-4-7(10)8(5-6)15(2,12)13/h5-7H,1H2,2-4H3;3-5H,1-2H3.
What are the key properties of methyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate?
methyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate has a molecular weight of 547.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate is sourced from PubChem (CID 160652663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).