2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate

C12H14BrClO6S — CID 104567910

IUPAC2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate
SMILESCOCCOCCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14BrClO6S/c1-18-2-3-19-4-5-20-12(15)9-6-10(13)8-11(7-9)21(14,16)17/h6-8H,2-5H2,1H3
InChIKeyGGYCDBNYZRPZEO-UHFFFAOYSA-N
MW401.66 g/mol
LogP2.20
Rot. Bonds8

About 2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate

2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate (PubChem CID 104567910) has the molecular formula C12H14BrClO6S and a molecular weight of 401.66 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate
PubChem CID104567910
Molecular FormulaC12H14BrClO6S
Molecular Weight401.66 g/mol
Exact Mass399.94
IUPAC Name2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate
SMILESCOCCOCCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14BrClO6S/c1-18-2-3-19-4-5-20-12(15)9-6-10(13)8-11(7-9)21(14,16)17/h6-8H,2-5H2,1H3
InChIKeyGGYCDBNYZRPZEO-UHFFFAOYSA-N
XLogP2.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.66
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate 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-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate
CID 65373572
2-methoxyethyl 3-bromo-5-sulfamoylbenzoate
CID 65380862
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65375465
3-methoxypropyl 3-bromo-5-sulfamoylbenzoate
CID 65381235
2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65373531
2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate
CID 81479662
3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65395988
3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619
ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate
CID 43436771
3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride
CID 167310498
4-methoxybutyl 3-amino-5-bromobenzoate
CID 113437101

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate (CID 104567910) is 2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate is COCCOCCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate?
The InChIKey is GGYCDBNYZRPZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO6S/c1-18-2-3-19-4-5-20-12(15)9-6-10(13)8-11(7-9)21(14,16)17/h6-8H,2-5H2,1H3.
What are the key properties of 2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate?
2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate has a molecular weight of 401.66 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate is sourced from PubChem (CID 104567910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).