2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate

C13H13BrCl2O4S — CID 106206994

IUPAC2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate
SMILESO=C(OCCC1CCC1)c1cc(Br)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C13H13BrCl2O4S/c14-9-6-10(12(15)11(7-9)21(16,18)19)13(17)20-5-4-8-2-1-3-8/h6-8H,1-5H2
InChIKeyLUODESCITPYUME-UHFFFAOYSA-N
MW416.12 g/mol
LogP4.38
Rot. Bonds5

About 2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate

2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate (PubChem CID 106206994) has the molecular formula C13H13BrCl2O4S and a molecular weight of 416.12 g/mol. Its IUPAC name is 2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate.

Molecular Properties

Compound Name2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate
PubChem CID106206994
Molecular FormulaC13H13BrCl2O4S
Molecular Weight416.12 g/mol
Exact Mass413.91
IUPAC Name2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate
SMILESO=C(OCCC1CCC1)c1cc(Br)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C13H13BrCl2O4S/c14-9-6-10(12(15)11(7-9)21(16,18)19)13(17)20-5-4-8-2-1-3-8/h6-8H,1-5H2
InChIKeyLUODESCITPYUME-UHFFFAOYSA-N
XLogP4.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.12
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate?
The IUPAC name of 2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate (CID 106206994) is 2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate.
What is the SMILES notation for 2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate?
The canonical SMILES for 2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate is O=C(OCCC1CCC1)c1cc(Br)cc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate?
The InChIKey is LUODESCITPYUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrCl2O4S/c14-9-6-10(12(15)11(7-9)21(16,18)19)13(17)20-5-4-8-2-1-3-8/h6-8H,1-5H2.
What are the key properties of 2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate?
2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate has a molecular weight of 416.12 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate is sourced from PubChem (CID 106206994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).