tert-butyl 5-chlorosulfonylisoindole-2-carboxylate

C13H14ClNO4S — CID 89264113

IUPACtert-butyl 5-chlorosulfonylisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(S(=O)(=O)Cl)cc2c1
InChIInChI=1S/C13H14ClNO4S/c1-13(2,3)19-12(16)15-7-9-4-5-11(20(14,17)18)6-10(9)8-15/h4-8H,1-3H3
InChIKeyHHKWAVRMVDSVDL-UHFFFAOYSA-N
MW315.78 g/mol
LogP3.35
Rot. Bonds1

About tert-butyl 5-chlorosulfonylisoindole-2-carboxylate

tert-butyl 5-chlorosulfonylisoindole-2-carboxylate (PubChem CID 89264113) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is tert-butyl 5-chlorosulfonylisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chlorosulfonylisoindole-2-carboxylate
PubChem CID89264113
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Nametert-butyl 5-chlorosulfonylisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(S(=O)(=O)Cl)cc2c1
InChIInChI=1S/C13H14ClNO4S/c1-13(2,3)19-12(16)15-7-9-4-5-11(20(14,17)18)6-10(9)8-15/h4-8H,1-3H3
InChIKeyHHKWAVRMVDSVDL-UHFFFAOYSA-N
XLogP3.35
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chlorosulfonylisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-chlorosulfonylisoindole-2-carboxylate (CID 89264113) is tert-butyl 5-chlorosulfonylisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-chlorosulfonylisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-chlorosulfonylisoindole-2-carboxylate is CC(C)(C)OC(=O)n1cc2ccc(S(=O)(=O)Cl)cc2c1.
What is the InChIKey of tert-butyl 5-chlorosulfonylisoindole-2-carboxylate?
The InChIKey is HHKWAVRMVDSVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c1-13(2,3)19-12(16)15-7-9-4-5-11(20(14,17)18)6-10(9)8-15/h4-8H,1-3H3.
What are the key properties of tert-butyl 5-chlorosulfonylisoindole-2-carboxylate?
tert-butyl 5-chlorosulfonylisoindole-2-carboxylate has a molecular weight of 315.78 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chlorosulfonylisoindole-2-carboxylate is sourced from PubChem (CID 89264113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).