(4-bromo-2,6-dimethylphenyl) methanesulfonate

C9H11BrO3S — CID 88867193

IUPAC(4-bromo-2,6-dimethylphenyl) methanesulfonate
SMILESCc1cc(Br)cc(C)c1OS(C)(=O)=O
InChIInChI=1S/C9H11BrO3S/c1-6-4-8(10)5-7(2)9(6)13-14(3,11)12/h4-5H,1-3H3
InChIKeyFDNXPHHMVMAMRD-UHFFFAOYSA-N
MW279.16 g/mol
LogP2.40
Rot. Bonds2

About (4-bromo-2,6-dimethylphenyl) methanesulfonate

(4-bromo-2,6-dimethylphenyl) methanesulfonate (PubChem CID 88867193) has the molecular formula C9H11BrO3S and a molecular weight of 279.16 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) methanesulfonate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) methanesulfonate
PubChem CID88867193
Molecular FormulaC9H11BrO3S
Molecular Weight279.16 g/mol
Exact Mass277.96
IUPAC Name(4-bromo-2,6-dimethylphenyl) methanesulfonate
SMILESCc1cc(Br)cc(C)c1OS(C)(=O)=O
InChIInChI=1S/C9H11BrO3S/c1-6-4-8(10)5-7(2)9(6)13-14(3,11)12/h4-5H,1-3H3
InChIKeyFDNXPHHMVMAMRD-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 100964574
5-bromo-2-methoxy-1,3-dimethylbenzene;hydrochloride
CID 175135355
(2,4,5-trimethylphenyl) methanesulfonate
CID 18424471
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride
CID 63216576
[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 112619833
5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene
CID 164895083
2,4-dibromo-6-methylbenzaldehyde
CID 102195216
(2,4,6-trimethylphenyl) sulfamate
CID 23161078
(2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate
CID 139864609
N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115961693
[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
CID 112619878

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl) methanesulfonate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) methanesulfonate (CID 88867193) is (4-bromo-2,6-dimethylphenyl) methanesulfonate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) methanesulfonate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) methanesulfonate is Cc1cc(Br)cc(C)c1OS(C)(=O)=O.
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) methanesulfonate?
The InChIKey is FDNXPHHMVMAMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S/c1-6-4-8(10)5-7(2)9(6)13-14(3,11)12/h4-5H,1-3H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl) methanesulfonate?
(4-bromo-2,6-dimethylphenyl) methanesulfonate has a molecular weight of 279.16 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethylphenyl) methanesulfonate is sourced from PubChem (CID 88867193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).