tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate

C11H11BrCl2O4S — CID 65397317

IUPACtert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1Cl
InChIInChI=1S/C11H11BrCl2O4S/c1-11(2,3)18-10(15)6-4-9(19(14,16)17)7(12)5-8(6)13/h4-5H,1-3H3
InChIKeyMCTHEGSXVSNJFL-UHFFFAOYSA-N
MW390.08 g/mol
LogP3.99
Rot. Bonds2

About tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate

tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate (PubChem CID 65397317) has the molecular formula C11H11BrCl2O4S and a molecular weight of 390.08 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate
PubChem CID65397317
Molecular FormulaC11H11BrCl2O4S
Molecular Weight390.08 g/mol
Exact Mass387.89
IUPAC Nametert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1Cl
InChIInChI=1S/C11H11BrCl2O4S/c1-11(2,3)18-10(15)6-4-9(19(14,16)17)7(12)5-8(6)13/h4-5H,1-3H3
InChIKeyMCTHEGSXVSNJFL-UHFFFAOYSA-N
XLogP3.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.08
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65396935
tert-butyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65397316
tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65382446
2-bromo-4-chloro-5-[(1-methylcyclopropyl)carbamoyl]benzenesulfonyl chloride
CID 113486107
tert-butyl 3-chloronaphthalene-2-carboxylate
CID 133063668
tert-butyl 2-bromo-5-chlorobenzoate
CID 59447603
methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 43436763
propyl 4-bromo-2-chloro-5-sulfamoylbenzoate
CID 65380802
2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65396451
ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate
CID 156759780
2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride
CID 65397654
2-bromo-4-chloro-5-(morpholine-4-carbonyl)benzenesulfonyl chloride
CID 65370831

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate?
The IUPAC name of tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate (CID 65397317) is tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate.
What is the SMILES notation for tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate?
The canonical SMILES for tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate is CC(C)(C)OC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1Cl.
What is the InChIKey of tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate?
The InChIKey is MCTHEGSXVSNJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrCl2O4S/c1-11(2,3)18-10(15)6-4-9(19(14,16)17)7(12)5-8(6)13/h4-5H,1-3H3.
What are the key properties of tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate?
tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate has a molecular weight of 390.08 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate is sourced from PubChem (CID 65397317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).