2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate

C12H14BrClO5S — CID 65375458

IUPAC2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate
SMILESCC(C)OCCOC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14BrClO5S/c1-8(2)18-5-6-19-12(15)9-3-4-10(13)11(7-9)20(14,16)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyZDHBOWHUJYGDEJ-UHFFFAOYSA-N
MW385.66 g/mol
LogP2.96
Rot. Bonds6

About 2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate

2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate (PubChem CID 65375458) has the molecular formula C12H14BrClO5S and a molecular weight of 385.66 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate
PubChem CID65375458
Molecular FormulaC12H14BrClO5S
Molecular Weight385.66 g/mol
Exact Mass383.94
IUPAC Name2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate
SMILESCC(C)OCCOC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14BrClO5S/c1-8(2)18-5-6-19-12(15)9-3-4-10(13)11(7-9)20(14,16)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyZDHBOWHUJYGDEJ-UHFFFAOYSA-N
XLogP2.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.66
LogP ≤ 52.96
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

propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate
CID 66225554
2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate
CID 65374490
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
2-propan-2-yloxyethyl 3-sulfamoylbenzoate
CID 60643819
2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate
CID 106450840
2-propan-2-yloxyethyl 4-hydroxybenzoate
CID 71749586
2-propan-2-yloxyethyl 2,3-dimethylquinoxaline-6-carboxylate
CID 71944013
2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate
CID 65382691
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028
2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate
CID 61308324
2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65382070

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate?
The IUPAC name of 2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate (CID 65375458) is 2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate?
The canonical SMILES for 2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate is CC(C)OCCOC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate?
The InChIKey is ZDHBOWHUJYGDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO5S/c1-8(2)18-5-6-19-12(15)9-3-4-10(13)11(7-9)20(14,16)17/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate?
2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate has a molecular weight of 385.66 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate is sourced from PubChem (CID 65375458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).