methyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate

C15H21BrO4S — CID 54232844

IUPACmethyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate
SMILESCCCC(CC)c1ccc(C(=O)OC)c(Br)c1S(C)(=O)=O
InChIInChI=1S/C15H21BrO4S/c1-5-7-10(6-2)11-8-9-12(15(17)20-3)13(16)14(11)21(4,18)19/h8-10H,5-7H2,1-4H3
InChIKeyQKLWNLRICZZGCL-UHFFFAOYSA-N
MW377.30 g/mol
LogP3.93
Rot. Bonds6

About methyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate

methyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate (PubChem CID 54232844) has the molecular formula C15H21BrO4S and a molecular weight of 377.30 g/mol. Its IUPAC name is methyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate
PubChem CID54232844
Molecular FormulaC15H21BrO4S
Molecular Weight377.30 g/mol
Exact Mass376.03
IUPAC Namemethyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate
SMILESCCCC(CC)c1ccc(C(=O)OC)c(Br)c1S(C)(=O)=O
InChIInChI=1S/C15H21BrO4S/c1-5-7-10(6-2)11-8-9-12(15(17)20-3)13(16)14(11)21(4,18)19/h8-10H,5-7H2,1-4H3
InChIKeyQKLWNLRICZZGCL-UHFFFAOYSA-N
XLogP3.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-amino-2-methyl-3-octan-3-ylbenzoate
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methyl 2-bromo-4-(ethylsulfonylamino)benzoate
CID 172609678
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
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methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate
CID 54430572
methyl 2-(hexan-3-ylsulfamoyl)benzoate
CID 103833550
methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate
CID 18937176
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate?
The IUPAC name of methyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate (CID 54232844) is methyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate is CCCC(CC)c1ccc(C(=O)OC)c(Br)c1S(C)(=O)=O.
What is the InChIKey of methyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate?
The InChIKey is QKLWNLRICZZGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4S/c1-5-7-10(6-2)11-8-9-12(15(17)20-3)13(16)14(11)21(4,18)19/h8-10H,5-7H2,1-4H3.
What are the key properties of methyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate?
methyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate has a molecular weight of 377.30 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-hexan-3-yl-3-methylsulfonylbenzoate is sourced from PubChem (CID 54232844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).