cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate

C11H9Cl2FO4S — CID 81454114

IUPACcyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
SMILESO=C(OC1CCC1)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C11H9Cl2FO4S/c12-10-8(11(15)18-6-2-1-3-6)4-7(5-9(10)14)19(13,16)17/h4-6H,1-3H2
InChIKeyNTBGYSYJVSAZOT-UHFFFAOYSA-N
MW327.16 g/mol
LogP3.12
Rot. Bonds3

About cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate

cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate (PubChem CID 81454114) has the molecular formula C11H9Cl2FO4S and a molecular weight of 327.16 g/mol. Its IUPAC name is cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate.

Molecular Properties

Compound Namecyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
PubChem CID81454114
Molecular FormulaC11H9Cl2FO4S
Molecular Weight327.16 g/mol
Exact Mass325.96
IUPAC Namecyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
SMILESO=C(OC1CCC1)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C11H9Cl2FO4S/c12-10-8(11(15)18-6-2-1-3-6)4-7(5-9(10)14)19(13,16)17/h4-6H,1-3H2
InChIKeyNTBGYSYJVSAZOT-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

cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65373948
4-chloro-3-(cyclopropylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81453179
cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65396566
propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454558
cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65395992
cyclopentyl 3-chlorosulfonyl-5-fluorobenzoate
CID 65398298
cyclopentyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65396950
cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate
CID 65373170
dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate
CID 170992105
oxetan-3-yl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 102608571
cyclobutyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65373953
4-chloro-3-fluoro-5-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 81454088

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
The IUPAC name of cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate (CID 81454114) is cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate.
What is the SMILES notation for cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
The canonical SMILES for cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate is O=C(OC1CCC1)c1cc(S(=O)(=O)Cl)cc(F)c1Cl.
What is the InChIKey of cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
The InChIKey is NTBGYSYJVSAZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FO4S/c12-10-8(11(15)18-6-2-1-3-6)4-7(5-9(10)14)19(13,16)17/h4-6H,1-3H2.
What are the key properties of cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
cyclobutyl 2-chloro-5-chlorosulfonyl-3-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 2-chloro-5-chlorosulfonyl-3-fluorobenzoate is sourced from PubChem (CID 81454114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).