cyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate

C11H9Cl3O4S — CID 65374146

IUPACcyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate
SMILESO=C(OC1CCC1)c1c(Cl)ccc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C11H9Cl3O4S/c12-7-4-5-8(19(14,16)17)10(13)9(7)11(15)18-6-2-1-3-6/h4-6H,1-3H2
InChIKeyKDIYDURQHJJZES-UHFFFAOYSA-N
MW343.62 g/mol
LogP3.63
Rot. Bonds3

About cyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate

cyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate (PubChem CID 65374146) has the molecular formula C11H9Cl3O4S and a molecular weight of 343.62 g/mol. Its IUPAC name is cyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate.

Molecular Properties

Compound Namecyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate
PubChem CID65374146
Molecular FormulaC11H9Cl3O4S
Molecular Weight343.62 g/mol
Exact Mass341.93
IUPAC Namecyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate
SMILESO=C(OC1CCC1)c1c(Cl)ccc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C11H9Cl3O4S/c12-7-4-5-8(19(14,16)17)10(13)9(7)11(15)18-6-2-1-3-6/h4-6H,1-3H2
InChIKeyKDIYDURQHJJZES-UHFFFAOYSA-N
XLogP3.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.62
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65398297
2,4-dichloro-3-(cyclohexylcarbamoyl)benzenesulfonyl chloride
CID 65366806
2,3-dichloro-4-cyclohexyloxybenzenesulfonyl chloride
CID 43247030
cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65373948
cyclobutyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65373953
cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate
CID 65375300
cyclopentyl 4-chloro-3-sulfamoylbenzoate
CID 65379832
2,4-dichloro-3-[(3-methylcyclopentyl)carbamoyl]benzenesulfonyl chloride
CID 114551487
cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454114
cyclopentyl 3-chlorosulfonyl-4-ethylbenzoate
CID 65397532
cyclopentyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65396950
cyclopentyl 2-chloro-5-sulfamoylbenzoate
CID 65381040

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate?
The IUPAC name of cyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate (CID 65374146) is cyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate.
What is the SMILES notation for cyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate?
The canonical SMILES for cyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate is O=C(OC1CCC1)c1c(Cl)ccc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of cyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate?
The InChIKey is KDIYDURQHJJZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3O4S/c12-7-4-5-8(19(14,16)17)10(13)9(7)11(15)18-6-2-1-3-6/h4-6H,1-3H2.
What are the key properties of cyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate?
cyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate has a molecular weight of 343.62 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2,6-dichloro-3-chlorosulfonylbenzoate is sourced from PubChem (CID 65374146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).