propyl 3-bromobenzoate;sulfuryl dichloride

C10H11BrCl2O4S — CID 174381854

IUPACpropyl 3-bromobenzoate;sulfuryl dichloride
SMILESCCCOC(=O)c1cccc(Br)c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C10H11BrO2.Cl2O2S/c1-2-6-13-10(12)8-4-3-5-9(11)7-8;1-5(2,3)4/h3-5,7H,2,6H2,1H3;
InChIKeyCQJHSOWMOWAIFL-UHFFFAOYSA-N
MW378.07 g/mol
LogP3.72
Rot. Bonds3

About propyl 3-bromobenzoate;sulfuryl dichloride

propyl 3-bromobenzoate;sulfuryl dichloride (PubChem CID 174381854) has the molecular formula C10H11BrCl2O4S and a molecular weight of 378.07 g/mol. Its IUPAC name is propyl 3-bromobenzoate;sulfuryl dichloride.

Molecular Properties

Compound Namepropyl 3-bromobenzoate;sulfuryl dichloride
PubChem CID174381854
Molecular FormulaC10H11BrCl2O4S
Molecular Weight378.07 g/mol
Exact Mass375.89
IUPAC Namepropyl 3-bromobenzoate;sulfuryl dichloride
SMILESCCCOC(=O)c1cccc(Br)c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C10H11BrO2.Cl2O2S/c1-2-6-13-10(12)8-4-3-5-9(11)7-8;1-5(2,3)4/h3-5,7H,2,6H2,1H3;
InChIKeyCQJHSOWMOWAIFL-UHFFFAOYSA-N
XLogP3.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.07
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propyl 3-bromobenzoate;sulfuryl dichloride 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

5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
2-(dimethylamino)ethyl 3-bromobenzoate;hydrochloride
CID 2912299
propyl 3-acetylbenzoate
CID 153251461
2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate
CID 659599
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711
3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
CID 175115088
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate
CID 97036279
propyl 3-cyanobenzoate
CID 43389575
heptyl 3-chlorosulfonylbenzoate
CID 65374308

Frequently Asked Questions

What is the IUPAC name of propyl 3-bromobenzoate;sulfuryl dichloride?
The IUPAC name of propyl 3-bromobenzoate;sulfuryl dichloride (CID 174381854) is propyl 3-bromobenzoate;sulfuryl dichloride.
What is the SMILES notation for propyl 3-bromobenzoate;sulfuryl dichloride?
The canonical SMILES for propyl 3-bromobenzoate;sulfuryl dichloride is CCCOC(=O)c1cccc(Br)c1.O=S(=O)(Cl)Cl.
What is the InChIKey of propyl 3-bromobenzoate;sulfuryl dichloride?
The InChIKey is CQJHSOWMOWAIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2.Cl2O2S/c1-2-6-13-10(12)8-4-3-5-9(11)7-8;1-5(2,3)4/h3-5,7H,2,6H2,1H3;.
What are the key properties of propyl 3-bromobenzoate;sulfuryl dichloride?
propyl 3-bromobenzoate;sulfuryl dichloride has a molecular weight of 378.07 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-bromobenzoate;sulfuryl dichloride is sourced from PubChem (CID 174381854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).