cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate

C13H16ClNO4S — CID 65375300

IUPACcyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OC2CCC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO4S/c1-15(2)11-7-6-9(8-12(11)20(14,17)18)13(16)19-10-4-3-5-10/h6-8,10H,3-5H2,1-2H3
InChIKeyPCHAZAKBBHOHCT-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.39
Rot. Bonds4

About cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate

cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate (PubChem CID 65375300) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate.

Molecular Properties

Compound Namecyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate
PubChem CID65375300
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Namecyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OC2CCC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO4S/c1-15(2)11-7-6-9(8-12(11)20(14,17)18)13(16)19-10-4-3-5-10/h6-8,10H,3-5H2,1-2H3
InChIKeyPCHAZAKBBHOHCT-UHFFFAOYSA-N
XLogP2.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclobutyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65373953
cyclobutyl 3-amino-4-(dimethylamino)benzoate
CID 62383283
cyclopentyl 3-chlorosulfonyl-4-ethylbenzoate
CID 65397532
2-(dimethylamino)-5-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368415
(4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate
CID 65397537
cyclohexyl 3-(dimethylsulfamoyl)-4-fluorobenzoate
CID 52651787
cyclopentyl 4-chloro-3-sulfamoylbenzoate
CID 65379832
oxolan-3-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65374535
CID 87698819
CID 87698819
cyclohexyl 4-bromo-3-sulfamoylbenzoate
CID 65381840
cyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate
CID 65379621
dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate
CID 170992105

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate?
The IUPAC name of cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate (CID 65375300) is cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate.
What is the SMILES notation for cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate?
The canonical SMILES for cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OC2CCC2)cc1S(=O)(=O)Cl.
What is the InChIKey of cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate?
The InChIKey is PCHAZAKBBHOHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-15(2)11-7-6-9(8-12(11)20(14,17)18)13(16)19-10-4-3-5-10/h6-8,10H,3-5H2,1-2H3.
What are the key properties of cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate?
cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate has a molecular weight of 317.79 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate is sourced from PubChem (CID 65375300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).