2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate

C13H18F2NO3S- — CID 71203109

IUPAC2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)[O-]
InChIInChI=1S/C13H19F2NO3S/c14-13(15,20(18)19)11(17)16-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,16,17)(H,18,19)/p-1
InChIKeyMLKNVBKTUBBKKX-UHFFFAOYSA-M
MW306.35 g/mol
LogP1.79
Rot. Bonds4

About 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate

2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate (PubChem CID 71203109) has the molecular formula C13H18F2NO3S- and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate.

Molecular Properties

Compound Name2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate
PubChem CID71203109
Molecular FormulaC13H18F2NO3S-
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)[O-]
InChIInChI=1S/C13H19F2NO3S/c14-13(15,20(18)19)11(17)16-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,16,17)(H,18,19)/p-1
InChIKeyMLKNVBKTUBBKKX-UHFFFAOYSA-M
XLogP1.79
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.79
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-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate?
The IUPAC name of 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate (CID 71203109) is 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate.
What is the SMILES notation for 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate?
The canonical SMILES for 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate is O=C(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)[O-].
What is the InChIKey of 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate?
The InChIKey is MLKNVBKTUBBKKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19F2NO3S/c14-13(15,20(18)19)11(17)16-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,16,17)(H,18,19)/p-1.
What are the key properties of 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate?
2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate has a molecular weight of 306.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfinate is sourced from PubChem (CID 71203109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).