methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate

C12H15BrO4S — CID 18937222

IUPACmethyl 2-bromo-3-methylsulfonyl-4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC)c(Br)c1S(C)(=O)=O
InChIInChI=1S/C12H15BrO4S/c1-4-5-8-6-7-9(12(14)17-2)10(13)11(8)18(3,15)16/h6-7H,4-5H2,1-3H3
InChIKeyZRDRUIKNUCENQP-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.59
Rot. Bonds4

About methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate

methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate (PubChem CID 18937222) has the molecular formula C12H15BrO4S and a molecular weight of 335.22 g/mol. Its IUPAC name is methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-methylsulfonyl-4-propylbenzoate
PubChem CID18937222
Molecular FormulaC12H15BrO4S
Molecular Weight335.22 g/mol
Exact Mass333.99
IUPAC Namemethyl 2-bromo-3-methylsulfonyl-4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC)c(Br)c1S(C)(=O)=O
InChIInChI=1S/C12H15BrO4S/c1-4-5-8-6-7-9(12(14)17-2)10(13)11(8)18(3,15)16/h6-7H,4-5H2,1-3H3
InChIKeyZRDRUIKNUCENQP-UHFFFAOYSA-N
XLogP2.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate
CID 18937093
methyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate
CID 54232844
methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate
CID 18937176
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
methane;methyl 2-propylbenzoate
CID 167647144
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 4-amino-2-bromo-5-propylbenzoate
CID 166893041
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
methyl 2-propylfuran-3-carboxylate
CID 15686850
methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570
2-hydroxy-4-propyl-3-sulfobenzoic acid
CID 151933574
methyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate
CID 164524306

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate?
The IUPAC name of methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate (CID 18937222) is methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate.
What is the SMILES notation for methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate?
The canonical SMILES for methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate is CCCc1ccc(C(=O)OC)c(Br)c1S(C)(=O)=O.
What is the InChIKey of methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate?
The InChIKey is ZRDRUIKNUCENQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4S/c1-4-5-8-6-7-9(12(14)17-2)10(13)11(8)18(3,15)16/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate?
methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate has a molecular weight of 335.22 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate is sourced from PubChem (CID 18937222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).