tert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate

C15H19ClO6S — CID 156760314

IUPACtert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C15H19ClO6S/c1-5-21-13(17)9-23(19,20)12-7-6-10(8-11(12)16)14(18)22-15(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeyZJNHIYGOZGBTQT-UHFFFAOYSA-N
MW362.83 g/mol
LogP2.63
Rot. Bonds5

About tert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate

tert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate (PubChem CID 156760314) has the molecular formula C15H19ClO6S and a molecular weight of 362.83 g/mol. Its IUPAC name is tert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate
PubChem CID156760314
Molecular FormulaC15H19ClO6S
Molecular Weight362.83 g/mol
Exact Mass362.06
IUPAC Nametert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C15H19ClO6S/c1-5-21-13(17)9-23(19,20)12-7-6-10(8-11(12)16)14(18)22-15(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeyZJNHIYGOZGBTQT-UHFFFAOYSA-N
XLogP2.63
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-ethoxy-3-sulfamoylbenzoate
CID 65380420
3-chloro-4-sulfamoylbenzoic acid
CID 47003139
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
CID 170797047
ethyl 2-(2-methylphenyl)sulfonylacetate
CID 60891426
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate
CID 54114228
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541
(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate
CID 78996981
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
ethyl 2-(4-propanoylphenyl)sulfonylacetate
CID 82164552

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate?
The IUPAC name of tert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate (CID 156760314) is tert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate.
What is the SMILES notation for tert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate?
The canonical SMILES for tert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate is CCOC(=O)CS(=O)(=O)c1ccc(C(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate?
The InChIKey is ZJNHIYGOZGBTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO6S/c1-5-21-13(17)9-23(19,20)12-7-6-10(8-11(12)16)14(18)22-15(2,3)4/h6-8H,5,9H2,1-4H3.
What are the key properties of tert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate?
tert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate has a molecular weight of 362.83 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-4-(2-ethoxy-2-oxoethyl)sulfonylbenzoate is sourced from PubChem (CID 156760314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).