ethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate

C10H10BrClO4S — CID 81223045

IUPACethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C10H10BrClO4S/c1-3-16-10(13)7-4-6(2)5-8(9(7)11)17(12,14)15/h4-5H,3H2,1-2H3
InChIKeyAODALJNCAVGMQK-UHFFFAOYSA-N
MW341.61 g/mol
LogP2.86
Rot. Bonds3

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

ethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate (PubChem CID 81223045) has the molecular formula C10H10BrClO4S and a molecular weight of 341.61 g/mol. Its IUPAC name is ethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate
PubChem CID81223045
Molecular FormulaC10H10BrClO4S
Molecular Weight341.61 g/mol
Exact Mass339.92
IUPAC Nameethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C10H10BrClO4S/c1-3-16-10(13)7-4-6(2)5-8(9(7)11)17(12,14)15/h4-5H,3H2,1-2H3
InChIKeyAODALJNCAVGMQK-UHFFFAOYSA-N
XLogP2.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.61
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-bromo-3-chlorosulfonyl-5-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

ethyl 2,5-dibromo-3-sulfamoylbenzoate
CID 114375929
ethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436811
ethyl 2,5-dibromo-3-chlorobenzoate
CID 114374037
ethyl 2,3,5-tribromobenzoate
CID 112694304
ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate
CID 156791237
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate
CID 82553325
ethyl 3-amino-2-chloro-5-methylbenzoate
CID 131383830
ethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate
CID 54119857
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890673
ethyl 2-ethyl-3,5-dimethylbenzoate
CID 152572312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate?
The IUPAC name of ethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate (CID 81223045) is ethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate.
What is the SMILES notation for ethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate?
The canonical SMILES for ethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate is CCOC(=O)c1cc(C)cc(S(=O)(=O)Cl)c1Br.
What is the InChIKey of ethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate?
The InChIKey is AODALJNCAVGMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO4S/c1-3-16-10(13)7-4-6(2)5-8(9(7)11)17(12,14)15/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate?
ethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate has a molecular weight of 341.61 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate is sourced from PubChem (CID 81223045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).