[5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate

C12H17BrO4S — CID 86690432

IUPAC[5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate
SMILESCC(C)COc1ccc(Br)cc1COS(C)(=O)=O
InChIInChI=1S/C12H17BrO4S/c1-9(2)7-16-12-5-4-11(13)6-10(12)8-17-18(3,14)15/h4-6,9H,7-8H2,1-3H3
InChIKeyUGYWRLUTCADRGK-UHFFFAOYSA-N
MW337.24 g/mol
LogP2.96
Rot. Bonds6

About [5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate

[5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate (PubChem CID 86690432) has the molecular formula C12H17BrO4S and a molecular weight of 337.24 g/mol. Its IUPAC name is [5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate
PubChem CID86690432
Molecular FormulaC12H17BrO4S
Molecular Weight337.24 g/mol
Exact Mass336.00
IUPAC Name[5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate
SMILESCC(C)COc1ccc(Br)cc1COS(C)(=O)=O
InChIInChI=1S/C12H17BrO4S/c1-9(2)7-16-12-5-4-11(13)6-10(12)8-17-18(3,14)15/h4-6,9H,7-8H2,1-3H3
InChIKeyUGYWRLUTCADRGK-UHFFFAOYSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-bromo-2-(2-methylpropoxy)phenyl]methyl-tert-butylazanium
CID 7366809
4-bromo-2-methyl-1-(2-methylpropoxy)benzene
CID 63529292
[4-bromo-2-(2-methylpropoxy)phenyl]methanamine
CID 115581634
3-ethyl-4-(2-methylpropoxy)benzenesulfonyl chloride
CID 99109853
N-[[5-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056495
1-[3-[5-bromo-2-(2-methylpropoxy)phenyl]propyl]-4-methylpiperazine
CID 170863712
(2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate
CID 175563356
(4-bromo-2-pyridinyl)methyl methanesulfonate
CID 130121695
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride
CID 87620376
5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854198
4-bromo-1-(2-methylpropoxy)-2-(2,2,2-trifluoroethoxy)benzene
CID 155928749
1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine
CID 82712779

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate?
The IUPAC name of [5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate (CID 86690432) is [5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate.
What is the SMILES notation for [5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate?
The canonical SMILES for [5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate is CC(C)COc1ccc(Br)cc1COS(C)(=O)=O.
What is the InChIKey of [5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate?
The InChIKey is UGYWRLUTCADRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO4S/c1-9(2)7-16-12-5-4-11(13)6-10(12)8-17-18(3,14)15/h4-6,9H,7-8H2,1-3H3.
What are the key properties of [5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate?
[5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate has a molecular weight of 337.24 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate is sourced from PubChem (CID 86690432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).