2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate

C12H14BrClO5S — CID 65373572

IUPAC2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate
SMILESCCCOCCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14BrClO5S/c1-2-3-18-4-5-19-12(15)9-6-10(13)8-11(7-9)20(14,16)17/h6-8H,2-5H2,1H3
InChIKeyKRNAUEXPBFOCTJ-UHFFFAOYSA-N
MW385.66 g/mol
LogP2.96
Rot. Bonds7

About 2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate

2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate (PubChem CID 65373572) has the molecular formula C12H14BrClO5S and a molecular weight of 385.66 g/mol. Its IUPAC name is 2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate.

Molecular Properties

Compound Name2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate
PubChem CID65373572
Molecular FormulaC12H14BrClO5S
Molecular Weight385.66 g/mol
Exact Mass383.94
IUPAC Name2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate
SMILESCCCOCCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14BrClO5S/c1-2-3-18-4-5-19-12(15)9-6-10(13)8-11(7-9)20(14,16)17/h6-8H,2-5H2,1H3
InChIKeyKRNAUEXPBFOCTJ-UHFFFAOYSA-N
XLogP2.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate?
The IUPAC name of 2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate (CID 65373572) is 2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate.
What is the SMILES notation for 2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate?
The canonical SMILES for 2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate is CCCOCCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate?
The InChIKey is KRNAUEXPBFOCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO5S/c1-2-3-18-4-5-19-12(15)9-6-10(13)8-11(7-9)20(14,16)17/h6-8H,2-5H2,1H3.
What are the key properties of 2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate?
2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate has a molecular weight of 385.66 g/mol, XLogP of 2.96, 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-chlorosulfonylbenzoate is sourced from PubChem (CID 65373572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).