2-(1-adamantylcarbamoyl)benzenesulfinate

C17H20NO3S- — CID 3761401

IUPAC2-(1-adamantylcarbamoyl)benzenesulfinate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1S(=O)[O-]
InChIInChI=1S/C17H21NO3S/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/h1-4,11-13H,5-10H2,(H,18,19)(H,20,21)/p-1
InChIKeyKBAPWEBPWWYCMA-UHFFFAOYSA-M
MW318.42 g/mol
LogP2.62
Rot. Bonds3

About 2-(1-adamantylcarbamoyl)benzenesulfinate

2-(1-adamantylcarbamoyl)benzenesulfinate (PubChem CID 3761401) has the molecular formula C17H20NO3S- and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(1-adamantylcarbamoyl)benzenesulfinate.

Molecular Properties

Compound Name2-(1-adamantylcarbamoyl)benzenesulfinate
PubChem CID3761401
Molecular FormulaC17H20NO3S-
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name2-(1-adamantylcarbamoyl)benzenesulfinate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1S(=O)[O-]
InChIInChI=1S/C17H21NO3S/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/h1-4,11-13H,5-10H2,(H,18,19)(H,20,21)/p-1
InChIKeyKBAPWEBPWWYCMA-UHFFFAOYSA-M
XLogP2.62
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
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 2-(1-adamantylcarbamoyl)benzenesulfinate?
The IUPAC name of 2-(1-adamantylcarbamoyl)benzenesulfinate (CID 3761401) is 2-(1-adamantylcarbamoyl)benzenesulfinate.
What is the SMILES notation for 2-(1-adamantylcarbamoyl)benzenesulfinate?
The canonical SMILES for 2-(1-adamantylcarbamoyl)benzenesulfinate is O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1S(=O)[O-].
What is the InChIKey of 2-(1-adamantylcarbamoyl)benzenesulfinate?
The InChIKey is KBAPWEBPWWYCMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21NO3S/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/h1-4,11-13H,5-10H2,(H,18,19)(H,20,21)/p-1.
What are the key properties of 2-(1-adamantylcarbamoyl)benzenesulfinate?
2-(1-adamantylcarbamoyl)benzenesulfinate has a molecular weight of 318.42 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylcarbamoyl)benzenesulfinate is sourced from PubChem (CID 3761401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).