2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate

C13H16BrClO5S — CID 81479662

IUPAC2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate
SMILESCCCOCCOC(=O)c1cc(Br)c(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16BrClO5S/c1-3-4-19-5-6-20-13(16)10-7-11(14)9(2)12(8-10)21(15,17)18/h7-8H,3-6H2,1-2H3
InChIKeySFCOVEFASSQXEZ-UHFFFAOYSA-N
MW399.69 g/mol
LogP3.27
Rot. Bonds7

About 2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate

2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate (PubChem CID 81479662) has the molecular formula C13H16BrClO5S and a molecular weight of 399.69 g/mol. Its IUPAC name is 2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate.

Molecular Properties

Compound Name2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate
PubChem CID81479662
Molecular FormulaC13H16BrClO5S
Molecular Weight399.69 g/mol
Exact Mass397.96
IUPAC Name2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate
SMILESCCCOCCOC(=O)c1cc(Br)c(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16BrClO5S/c1-3-4-19-5-6-20-13(16)10-7-11(14)9(2)12(8-10)21(15,17)18/h7-8H,3-6H2,1-2H3
InChIKeySFCOVEFASSQXEZ-UHFFFAOYSA-N
XLogP3.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.69
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate
CID 81480042
2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate
CID 65373572
2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65374927
propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
propyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295205
2-propoxyethyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375892
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 82879650
2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate
CID 104567910
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 11705792
2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 65373182
2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65375891

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate?
The IUPAC name of 2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate (CID 81479662) is 2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate.
What is the SMILES notation for 2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate?
The canonical SMILES for 2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate is CCCOCCOC(=O)c1cc(Br)c(C)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate?
The InChIKey is SFCOVEFASSQXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO5S/c1-3-4-19-5-6-20-13(16)10-7-11(14)9(2)12(8-10)21(15,17)18/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate?
2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate has a molecular weight of 399.69 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate is sourced from PubChem (CID 81479662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).