tert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole

C16H23NO5S — CID 174860400

IUPACtert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole
SMILESCC(C)(C)OC(=O)O.O=S(=O)(c1ccc2c(c1)CNC2)C1CC1
InChIInChI=1S/C11H13NO2S.C5H10O3/c13-15(14,10-3-4-10)11-2-1-8-6-12-7-9(8)5-11;1-5(2,3)8-4(6)7/h1-2,5,10,12H,3-4,6-7H2;1-3H3,(H,6,7)
InChIKeyFSNUSUHBJAGHTK-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.71
Rot. Bonds2

About tert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole

tert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole (PubChem CID 174860400) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is tert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Nametert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole
PubChem CID174860400
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Nametert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole
SMILESCC(C)(C)OC(=O)O.O=S(=O)(c1ccc2c(c1)CNC2)C1CC1
InChIInChI=1S/C11H13NO2S.C5H10O3/c13-15(14,10-3-4-10)11-2-1-8-6-12-7-9(8)5-11;1-5(2,3)8-4(6)7/h1-2,5,10,12H,3-4,6-7H2;1-3H3,(H,6,7)
InChIKeyFSNUSUHBJAGHTK-UHFFFAOYSA-N
XLogP2.71
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole?
The IUPAC name of tert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole (CID 174860400) is tert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole.
What is the SMILES notation for tert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole?
The canonical SMILES for tert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole is CC(C)(C)OC(=O)O.O=S(=O)(c1ccc2c(c1)CNC2)C1CC1.
What is the InChIKey of tert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole?
The InChIKey is FSNUSUHBJAGHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S.C5H10O3/c13-15(14,10-3-4-10)11-2-1-8-6-12-7-9(8)5-11;1-5(2,3)8-4(6)7/h1-2,5,10,12H,3-4,6-7H2;1-3H3,(H,6,7).
What are the key properties of tert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole?
tert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole has a molecular weight of 341.43 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 174860400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).