4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide

C10H15NO4S — CID 23574664

IUPAC4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide
SMILESCC(C)(C)S(=O)(=O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C10H15NO4S/c1-10(2,3)16(14,15)9-6-4-8(5-7-9)11(12)13/h4-7,11-12H,1-3H3
InChIKeyOFQLSKVDPNXRKH-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.66
Rot. Bonds2

About 4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide

4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide (PubChem CID 23574664) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide
PubChem CID23574664
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide
SMILESCC(C)(C)S(=O)(=O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C10H15NO4S/c1-10(2,3)16(14,15)9-6-4-8(5-7-9)11(12)13/h4-7,11-12H,1-3H3
InChIKeyOFQLSKVDPNXRKH-UHFFFAOYSA-N
XLogP0.66
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide (CID 23574664) is 4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide is CC(C)(C)S(=O)(=O)c1ccc([NH+]([O-])O)cc1.
What is the InChIKey of 4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide?
The InChIKey is OFQLSKVDPNXRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-10(2,3)16(14,15)9-6-4-8(5-7-9)11(12)13/h4-7,11-12H,1-3H3.
What are the key properties of 4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide?
4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide has a molecular weight of 245.30 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 23574664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).