methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate

C11H13BrO5S — CID 167928864

IUPACmethyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)CC(C)O)ccc1Br
InChIInChI=1S/C11H13BrO5S/c1-7(13)6-18(15,16)8-3-4-10(12)9(5-8)11(14)17-2/h3-5,7,13H,6H2,1-2H3
InChIKeyJABACYBAXQPKBR-UHFFFAOYSA-N
MW337.19 g/mol
LogP1.39
Rot. Bonds4

About methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate

methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate (PubChem CID 167928864) has the molecular formula C11H13BrO5S and a molecular weight of 337.19 g/mol. Its IUPAC name is methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate
PubChem CID167928864
Molecular FormulaC11H13BrO5S
Molecular Weight337.19 g/mol
Exact Mass335.97
IUPAC Namemethyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)CC(C)O)ccc1Br
InChIInChI=1S/C11H13BrO5S/c1-7(13)6-18(15,16)8-3-4-10(12)9(5-8)11(14)17-2/h3-5,7,13H,6H2,1-2H3
InChIKeyJABACYBAXQPKBR-UHFFFAOYSA-N
XLogP1.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid
CID 43312331
methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570
methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate
CID 55921674
methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate
CID 71858267
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate
CID 47066316
2-bromo-5-[[(2R)-2-hydroxypropyl]sulfamoyl]benzoic acid
CID 107216066
methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate
CID 51289514
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate?
The IUPAC name of methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate (CID 167928864) is methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate.
What is the SMILES notation for methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate?
The canonical SMILES for methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate is COC(=O)c1cc(S(=O)(=O)CC(C)O)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate?
The InChIKey is JABACYBAXQPKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO5S/c1-7(13)6-18(15,16)8-3-4-10(12)9(5-8)11(14)17-2/h3-5,7,13H,6H2,1-2H3.
What are the key properties of methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate?
methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate has a molecular weight of 337.19 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate is sourced from PubChem (CID 167928864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).