propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate

C11H12BrClO4S — CID 65396915

IUPACpropyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
SMILESCCCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C11H12BrClO4S/c1-3-4-17-11(14)9-5-8(12)6-10(7(9)2)18(13,15)16/h5-6H,3-4H2,1-2H3
InChIKeyKPYLFJDPBQPZKB-UHFFFAOYSA-N
MW355.64 g/mol
LogP3.25
Rot. Bonds4

About propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate

propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate (PubChem CID 65396915) has the molecular formula C11H12BrClO4S and a molecular weight of 355.64 g/mol. Its IUPAC name is propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate.

Molecular Properties

Compound Namepropyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
PubChem CID65396915
Molecular FormulaC11H12BrClO4S
Molecular Weight355.64 g/mol
Exact Mass353.93
IUPAC Namepropyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
SMILESCCCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C11H12BrClO4S/c1-3-4-17-11(14)9-5-8(12)6-10(7(9)2)18(13,15)16/h5-6H,3-4H2,1-2H3
InChIKeyKPYLFJDPBQPZKB-UHFFFAOYSA-N
XLogP3.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.64
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate 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

2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 106206967
2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65374927
propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate
CID 65382220
2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890673
5-bromo-3-(2-methoxyethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65368654
5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368840
2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate
CID 81479662
propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate
CID 65398639
propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65370705
dipropyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139812006
propyl 3-bromobenzoate;sulfuryl dichloride
CID 174381854

Frequently Asked Questions

What is the IUPAC name of propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate?
The IUPAC name of propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate (CID 65396915) is propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate.
What is the SMILES notation for propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate?
The canonical SMILES for propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate is CCCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1C.
What is the InChIKey of propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate?
The InChIKey is KPYLFJDPBQPZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO4S/c1-3-4-17-11(14)9-5-8(12)6-10(7(9)2)18(13,15)16/h5-6H,3-4H2,1-2H3.
What are the key properties of propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate?
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate has a molecular weight of 355.64 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate is sourced from PubChem (CID 65396915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).