tert-butyl N-(4-formylphenyl)sulfonylcarbamate

C12H15NO5S — CID 146669883

IUPACtert-butyl N-(4-formylphenyl)sulfonylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)c1ccc(C=O)cc1
InChIInChI=1S/C12H15NO5S/c1-12(2,3)18-11(15)13-19(16,17)10-6-4-9(8-14)5-7-10/h4-8H,1-3H3,(H,13,15)
InChIKeyQGIKMLFMSKNESL-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.71
Rot. Bonds3

About tert-butyl N-(4-formylphenyl)sulfonylcarbamate

tert-butyl N-(4-formylphenyl)sulfonylcarbamate (PubChem CID 146669883) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is tert-butyl N-(4-formylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-formylphenyl)sulfonylcarbamate
PubChem CID146669883
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Nametert-butyl N-(4-formylphenyl)sulfonylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)c1ccc(C=O)cc1
InChIInChI=1S/C12H15NO5S/c1-12(2,3)18-11(15)13-19(16,17)10-6-4-9(8-14)5-7-10/h4-8H,1-3H3,(H,13,15)
InChIKeyQGIKMLFMSKNESL-UHFFFAOYSA-N
XLogP1.71
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate
CID 58292272
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
tert-butyl N-(benzenesulfonyl)carbamate;methylcyclohexane
CID 175359448
4-formyl-N-methylbenzenesulfonamide
CID 14327177
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid
CID 118136677
tert-butyl prop-2-enoate;terephthalaldehyde
CID 174337591
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
methyl N-(benzenesulfonyl)carbamate
CID 676519
potassium methyl N-(4-aminophenyl)sulfonylcarbamate
CID 20981828
tert-butyl (4-formylphenyl)sulfanylformate
CID 10857524
[(Z)-4-methyl-4-[(4-methylphenyl)sulfonylcarbamoyloxy]pent-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 101177082

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-formylphenyl)sulfonylcarbamate?
The IUPAC name of tert-butyl N-(4-formylphenyl)sulfonylcarbamate (CID 146669883) is tert-butyl N-(4-formylphenyl)sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-(4-formylphenyl)sulfonylcarbamate?
The canonical SMILES for tert-butyl N-(4-formylphenyl)sulfonylcarbamate is CC(C)(C)OC(=O)NS(=O)(=O)c1ccc(C=O)cc1.
What is the InChIKey of tert-butyl N-(4-formylphenyl)sulfonylcarbamate?
The InChIKey is QGIKMLFMSKNESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-12(2,3)18-11(15)13-19(16,17)10-6-4-9(8-14)5-7-10/h4-8H,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-(4-formylphenyl)sulfonylcarbamate?
tert-butyl N-(4-formylphenyl)sulfonylcarbamate has a molecular weight of 285.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-formylphenyl)sulfonylcarbamate is sourced from PubChem (CID 146669883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).