4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate

C13H16BrClO4S — CID 65398683

IUPAC4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate
SMILESCC(C)CC(C)OC(=O)c1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C13H16BrClO4S/c1-8(2)6-9(3)19-13(16)11-7-10(20(15,17)18)4-5-12(11)14/h4-5,7-9H,6H2,1-3H3
InChIKeyKAYBVVMOMOZUJR-UHFFFAOYSA-N
MW383.69 g/mol
LogP3.97
Rot. Bonds5

About 4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate

4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate (PubChem CID 65398683) has the molecular formula C13H16BrClO4S and a molecular weight of 383.69 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate
PubChem CID65398683
Molecular FormulaC13H16BrClO4S
Molecular Weight383.69 g/mol
Exact Mass381.96
IUPAC Name4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate
SMILESCC(C)CC(C)OC(=O)c1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C13H16BrClO4S/c1-8(2)6-9(3)19-13(16)11-7-10(20(15,17)18)4-5-12(11)14/h4-5,7-9H,6H2,1-3H3
InChIKeyKAYBVVMOMOZUJR-UHFFFAOYSA-N
XLogP3.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.69
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate
CID 103491157
4-bromo-3-[cyclopropyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65370250
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate
CID 103491122
4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate
CID 65396573
4-methylpentan-2-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65397533
methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride
CID 65372268
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638497
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638501
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 55423908
4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate
CID 81479999

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate?
The IUPAC name of 4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate (CID 65398683) is 4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate.
What is the SMILES notation for 4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate?
The canonical SMILES for 4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate is CC(C)CC(C)OC(=O)c1cc(S(=O)(=O)Cl)ccc1Br.
What is the InChIKey of 4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate?
The InChIKey is KAYBVVMOMOZUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO4S/c1-8(2)6-9(3)19-13(16)11-7-10(20(15,17)18)4-5-12(11)14/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate?
4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate has a molecular weight of 383.69 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate is sourced from PubChem (CID 65398683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).