cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate

C14H17ClO4S — CID 65396566

IUPACcyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)OC2CCCC2)c1C
InChIInChI=1S/C14H17ClO4S/c1-9-7-12(20(15,17)18)8-13(10(9)2)14(16)19-11-5-3-4-6-11/h7-8,11H,3-6H2,1-2H3
InChIKeyOXDLUUOFLCFTNU-UHFFFAOYSA-N
MW316.81 g/mol
LogP3.33
Rot. Bonds3

About cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate

cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate (PubChem CID 65396566) has the molecular formula C14H17ClO4S and a molecular weight of 316.81 g/mol. Its IUPAC name is cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate.

Molecular Properties

Compound Namecyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate
PubChem CID65396566
Molecular FormulaC14H17ClO4S
Molecular Weight316.81 g/mol
Exact Mass316.05
IUPAC Namecyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)OC2CCCC2)c1C
InChIInChI=1S/C14H17ClO4S/c1-9-7-12(20(15,17)18)8-13(10(9)2)14(16)19-11-5-3-4-6-11/h7-8,11H,3-6H2,1-2H3
InChIKeyOXDLUUOFLCFTNU-UHFFFAOYSA-N
XLogP3.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65395992
cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate
CID 65373170
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate
CID 170992105
cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65398293
cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454114
5-chlorosulfonyl-2,3-dimethylbenzoyl chloride
CID 116739998
3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride
CID 65370161
oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
CID 81479311
3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride
CID 65367984
cyclopentyl 3-chlorosulfonyl-5-fluorobenzoate
CID 65398298
3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65398507

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
The IUPAC name of cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate (CID 65396566) is cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate.
What is the SMILES notation for cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
The canonical SMILES for cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate is Cc1cc(S(=O)(=O)Cl)cc(C(=O)OC2CCCC2)c1C.
What is the InChIKey of cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
The InChIKey is OXDLUUOFLCFTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4S/c1-9-7-12(20(15,17)18)8-13(10(9)2)14(16)19-11-5-3-4-6-11/h7-8,11H,3-6H2,1-2H3.
What are the key properties of cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate has a molecular weight of 316.81 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate is sourced from PubChem (CID 65396566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).