tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate

C11H11Cl2FO4S — CID 65396935

IUPACtert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Cl
InChIInChI=1S/C11H11Cl2FO4S/c1-11(2,3)18-10(15)6-4-9(19(13,16)17)8(14)5-7(6)12/h4-5H,1-3H3
InChIKeyAWHWUOMJQUSIAK-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.36
Rot. Bonds2

About tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate

tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate (PubChem CID 65396935) has the molecular formula C11H11Cl2FO4S and a molecular weight of 329.18 g/mol. Its IUPAC name is tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
PubChem CID65396935
Molecular FormulaC11H11Cl2FO4S
Molecular Weight329.18 g/mol
Exact Mass327.97
IUPAC Nametert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Cl
InChIInChI=1S/C11H11Cl2FO4S/c1-11(2,3)18-10(15)6-4-9(19(13,16)17)8(14)5-7(6)12/h4-5H,1-3H3
InChIKeyAWHWUOMJQUSIAK-UHFFFAOYSA-N
XLogP3.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65397316
tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate
CID 65397317
hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65374897
4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride
CID 65370403
4-chloro-2-fluoro-5-[methyl(2,2,2-trifluoroethyl)carbamoyl]benzenesulfonyl chloride
CID 65371341
4-chloro-2-fluoro-5-[(1-methylcyclopropyl)carbamoyl]benzenesulfonyl chloride
CID 113486103
4-chloro-2-fluoro-5-[2-methoxyethyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65371948
ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate
CID 165453287
3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 66225109
5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride
CID 65371297
tert-butyl 3-chloronaphthalene-2-carboxylate
CID 133063668
tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate
CID 65380219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate?
The IUPAC name of tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate (CID 65396935) is tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate.
What is the SMILES notation for tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate?
The canonical SMILES for tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate is CC(C)(C)OC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Cl.
What is the InChIKey of tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate?
The InChIKey is AWHWUOMJQUSIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2FO4S/c1-11(2,3)18-10(15)6-4-9(19(13,16)17)8(14)5-7(6)12/h4-5H,1-3H3.
What are the key properties of tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate?
tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate has a molecular weight of 329.18 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate is sourced from PubChem (CID 65396935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).