methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate

C12H13BrO4S — CID 166307270

IUPACmethyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)C2CC2)cc1Br
InChIInChI=1S/C12H13BrO4S/c1-17-12(14)10-5-2-8(6-11(10)13)7-18(15,16)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3
InChIKeyWTSTYSXTCDQIAU-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate

methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate (PubChem CID 166307270) has the molecular formula C12H13BrO4S and a molecular weight of 333.20 g/mol. Its IUPAC name is methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate
PubChem CID166307270
Molecular FormulaC12H13BrO4S
Molecular Weight333.20 g/mol
Exact Mass331.97
IUPAC Namemethyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)C2CC2)cc1Br
InChIInChI=1S/C12H13BrO4S/c1-17-12(14)10-5-2-8(6-11(10)13)7-18(15,16)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3
InChIKeyWTSTYSXTCDQIAU-UHFFFAOYSA-N
XLogP2.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate
CID 167851587
methyl 4-(2-aminoethyl)-2-bromobenzoate
CID 171616420
methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate
CID 138672825
methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570
methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
CID 107746480
methyl 2-bromo-4-(ethylsulfonylamino)benzoate
CID 172609678
1-bromo-3-(cyclopropylsulfonylmethyl)benzene
CID 163343010
methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453
methyl 4-(cyclopropylmethyl)-2-methoxybenzoate
CID 172691889
methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717280
methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate
CID 166306016
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate?
The IUPAC name of methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate (CID 166307270) is methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate is COC(=O)c1ccc(CS(=O)(=O)C2CC2)cc1Br.
What is the InChIKey of methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate?
The InChIKey is WTSTYSXTCDQIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4S/c1-17-12(14)10-5-2-8(6-11(10)13)7-18(15,16)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3.
What are the key properties of methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate?
methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate has a molecular weight of 333.20 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate is sourced from PubChem (CID 166307270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).