1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate

C27H38N2O3S — CID 2828762

IUPAC1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1S(=O)[O-].[NH3+]C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21NO3S.C10H17N/c19-16(14-3-1-2-4-15(14)22(20)21)18-17-8-11-5-12(9-17)7-13(6-11)10-17;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h1-4,11-13H,5-10H2,(H,18,19)(H,20,21);7-9H,1-6,11H2
InChIKeyONTLTPRLWYOIID-UHFFFAOYSA-N
MW470.68 g/mol
LogP3.82
Rot. Bonds3

About 1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate

1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate (PubChem CID 2828762) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is 1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate.

Molecular Properties

Compound Name1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate
PubChem CID2828762
Molecular FormulaC27H38N2O3S
Molecular Weight470.68 g/mol
Exact Mass470.26
IUPAC Name1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1S(=O)[O-].[NH3+]C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21NO3S.C10H17N/c19-16(14-3-1-2-4-15(14)22(20)21)18-17-8-11-5-12(9-17)7-13(6-11)10-17;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h1-4,11-13H,5-10H2,(H,18,19)(H,20,21);7-9H,1-6,11H2
InChIKeyONTLTPRLWYOIID-UHFFFAOYSA-N
XLogP3.82
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate?
The IUPAC name of 1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate (CID 2828762) is 1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate.
What is the SMILES notation for 1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate?
The canonical SMILES for 1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate is O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1S(=O)[O-].[NH3+]C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate?
The InChIKey is ONTLTPRLWYOIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S.C10H17N/c19-16(14-3-1-2-4-15(14)22(20)21)18-17-8-11-5-12(9-17)7-13(6-11)10-17;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h1-4,11-13H,5-10H2,(H,18,19)(H,20,21);7-9H,1-6,11H2.
What are the key properties of 1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate?
1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate has a molecular weight of 470.68 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate is sourced from PubChem (CID 2828762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).