cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate

C11H9Cl2FO4S — CID 65373948

IUPACcyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
SMILESO=C(OC1CCC1)c1cc(S(=O)(=O)Cl)c(Cl)cc1F
InChIInChI=1S/C11H9Cl2FO4S/c12-8-5-9(14)7(4-10(8)19(13,16)17)11(15)18-6-2-1-3-6/h4-6H,1-3H2
InChIKeyICZCQLANAWHUGT-UHFFFAOYSA-N
MW327.16 g/mol
LogP3.12
Rot. Bonds3

About cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate

cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate (PubChem CID 65373948) has the molecular formula C11H9Cl2FO4S and a molecular weight of 327.16 g/mol. Its IUPAC name is cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate.

Molecular Properties

Compound Namecyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
PubChem CID65373948
Molecular FormulaC11H9Cl2FO4S
Molecular Weight327.16 g/mol
Exact Mass325.96
IUPAC Namecyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
SMILESO=C(OC1CCC1)c1cc(S(=O)(=O)Cl)c(Cl)cc1F
InChIInChI=1S/C11H9Cl2FO4S/c12-8-5-9(14)7(4-10(8)19(13,16)17)11(15)18-6-2-1-3-6/h4-6H,1-3H2
InChIKeyICZCQLANAWHUGT-UHFFFAOYSA-N
XLogP3.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65396950
cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454114
tert-butyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65397316
cyclobutyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65373953
2-chloro-5-(cyclopentylmethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372080
cyclopentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
CID 65398488
2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65398119
cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65398293
cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate
CID 65373364
3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 66225109
3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65396391
cyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate
CID 65374146

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
The IUPAC name of cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate (CID 65373948) is cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate.
What is the SMILES notation for cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
The canonical SMILES for cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate is O=C(OC1CCC1)c1cc(S(=O)(=O)Cl)c(Cl)cc1F.
What is the InChIKey of cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
The InChIKey is ICZCQLANAWHUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FO4S/c12-8-5-9(14)7(4-10(8)19(13,16)17)11(15)18-6-2-1-3-6/h4-6H,1-3H2.
What are the key properties of cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate has a molecular weight of 327.16 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate is sourced from PubChem (CID 65373948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).