[5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate

C11H9BrN2O3S — CID 118477424

IUPAC[5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1cc(-c2ccc(Br)cc2)cnn1
InChIInChI=1S/C11H9BrN2O3S/c1-18(15,16)17-11-6-9(7-13-14-11)8-2-4-10(12)5-3-8/h2-7H,1H3
InChIKeyLHVJBAGCRIDCMI-UHFFFAOYSA-N
MW329.18 g/mol
LogP2.24
Rot. Bonds3

About [5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate

[5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate (PubChem CID 118477424) has the molecular formula C11H9BrN2O3S and a molecular weight of 329.18 g/mol. Its IUPAC name is [5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate
PubChem CID118477424
Molecular FormulaC11H9BrN2O3S
Molecular Weight329.18 g/mol
Exact Mass327.95
IUPAC Name[5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1cc(-c2ccc(Br)cc2)cnn1
InChIInChI=1S/C11H9BrN2O3S/c1-18(15,16)17-11-6-9(7-13-14-11)8-2-4-10(12)5-3-8/h2-7H,1H3
InChIKeyLHVJBAGCRIDCMI-UHFFFAOYSA-N
XLogP2.24
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2,6-dimethylphenyl) methanesulfonate
CID 88867193
5-(3-bromophenyl)-3-prop-2-enoxypyridazine
CID 67484800
1-bromo-4-[4-[4-(4-bromophenyl)phenyl]phenyl]benzene
CID 59775505
5-(6-methoxypyridazin-4-yl)-2-methylphenol
CID 155407230
tetrakis(1-bromo-4-(4-bromophenyl)benzene) disulfide
CID 173034951
8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503304
4-(4-bromophenyl)-1,2-dimethoxybenzene
CID 83666365
(7-methylsulfonyloxy-1,8-naphthyridin-2-yl) methanesulfonate
CID 50998460
[3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate
CID 121328162
5-bromo-2-(3-methylsulfonylpropoxy)pyridine
CID 119086341
1,2,4-triazin-3-yl methanesulfonate
CID 87457072
3-(4-bromophenyl)-4-methylpyridazine
CID 162440611

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate?
The IUPAC name of [5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate (CID 118477424) is [5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate.
What is the SMILES notation for [5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate?
The canonical SMILES for [5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate is CS(=O)(=O)Oc1cc(-c2ccc(Br)cc2)cnn1.
What is the InChIKey of [5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate?
The InChIKey is LHVJBAGCRIDCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3S/c1-18(15,16)17-11-6-9(7-13-14-11)8-2-4-10(12)5-3-8/h2-7H,1H3.
What are the key properties of [5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate?
[5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate has a molecular weight of 329.18 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)pyridazin-3-yl] methanesulfonate is sourced from PubChem (CID 118477424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).