methyl 3-bromobenzenesulfonate

C7H7BrO3S — CID 21222348

IUPACmethyl 3-bromobenzenesulfonate
SMILESCOS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C7H7BrO3S/c1-11-12(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKeyRBLPSOBJNBVDMD-UHFFFAOYSA-N
MW251.10 g/mol
LogP1.78
Rot. Bonds2

About methyl 3-bromobenzenesulfonate

methyl 3-bromobenzenesulfonate (PubChem CID 21222348) has the molecular formula C7H7BrO3S and a molecular weight of 251.10 g/mol. Its IUPAC name is methyl 3-bromobenzenesulfonate.

Molecular Properties

Compound Namemethyl 3-bromobenzenesulfonate
PubChem CID21222348
Molecular FormulaC7H7BrO3S
Molecular Weight251.10 g/mol
Exact Mass249.93
IUPAC Namemethyl 3-bromobenzenesulfonate
SMILESCOS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C7H7BrO3S/c1-11-12(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKeyRBLPSOBJNBVDMD-UHFFFAOYSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.10
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-bromobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl benzene-1,3-disulfonate
CID 19918774
lithium 3-bromobenzenesulfonate
CID 139842272
3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
CID 5147367
(4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate
CID 30327715
3-bromo-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 115650781
1-bromo-3-(difluoromethylsulfonyl)benzene
CID 102538433
methyl 3-thiophen-2-ylbenzenesulfonate
CID 174847423
(3-bromophenyl)sulfonylmethyl acetate
CID 151243050
1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene
CID 19883608
3-bromo-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82959752
ethyl 4-(3-bromophenyl)sulfonyloxybenzoate
CID 30326947
2-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263769

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromobenzenesulfonate?
The IUPAC name of methyl 3-bromobenzenesulfonate (CID 21222348) is methyl 3-bromobenzenesulfonate.
What is the SMILES notation for methyl 3-bromobenzenesulfonate?
The canonical SMILES for methyl 3-bromobenzenesulfonate is COS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of methyl 3-bromobenzenesulfonate?
The InChIKey is RBLPSOBJNBVDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO3S/c1-11-12(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3.
What are the key properties of methyl 3-bromobenzenesulfonate?
methyl 3-bromobenzenesulfonate has a molecular weight of 251.10 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromobenzenesulfonate is sourced from PubChem (CID 21222348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).