3-tert-butyl-5-formylbenzenesulfonamide

C11H15NO3S — CID 54053321

IUPAC3-tert-butyl-5-formylbenzenesulfonamide
SMILESCC(C)(C)c1cc(C=O)cc(S(N)(=O)=O)c1
InChIInChI=1S/C11H15NO3S/c1-11(2,3)9-4-8(7-13)5-10(6-9)16(12,14)15/h4-7H,1-3H3,(H2,12,14,15)
InChIKeyZYGGXYZEAQOIBN-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.44
Rot. Bonds2

About 3-tert-butyl-5-formylbenzenesulfonamide

3-tert-butyl-5-formylbenzenesulfonamide (PubChem CID 54053321) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-tert-butyl-5-formylbenzenesulfonamide.

Molecular Properties

Compound Name3-tert-butyl-5-formylbenzenesulfonamide
PubChem CID54053321
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-tert-butyl-5-formylbenzenesulfonamide
SMILESCC(C)(C)c1cc(C=O)cc(S(N)(=O)=O)c1
InChIInChI=1S/C11H15NO3S/c1-11(2,3)9-4-8(7-13)5-10(6-9)16(12,14)15/h4-7H,1-3H3,(H2,12,14,15)
InChIKeyZYGGXYZEAQOIBN-UHFFFAOYSA-N
XLogP1.44
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-formylbenzenesulfonamide?
The IUPAC name of 3-tert-butyl-5-formylbenzenesulfonamide (CID 54053321) is 3-tert-butyl-5-formylbenzenesulfonamide.
What is the SMILES notation for 3-tert-butyl-5-formylbenzenesulfonamide?
The canonical SMILES for 3-tert-butyl-5-formylbenzenesulfonamide is CC(C)(C)c1cc(C=O)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-tert-butyl-5-formylbenzenesulfonamide?
The InChIKey is ZYGGXYZEAQOIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-11(2,3)9-4-8(7-13)5-10(6-9)16(12,14)15/h4-7H,1-3H3,(H2,12,14,15).
What are the key properties of 3-tert-butyl-5-formylbenzenesulfonamide?
3-tert-butyl-5-formylbenzenesulfonamide has a molecular weight of 241.31 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-formylbenzenesulfonamide is sourced from PubChem (CID 54053321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).