(1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate

C12H15F3NO4S- — CID 155621497

IUPAC(1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate
SMILESO=S(=O)(/N=C(\[O-])C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C12H16F3NO4S/c13-12(14,15)21(19,20)16-9(17)10-2-7-1-8(3-10)5-11(18,4-7)6-10/h7-8,18H,1-6H2,(H,16,17)/p-1
InChIKeyUDXRDKYYHVCDJE-UHFFFAOYSA-M
MW326.32 g/mol
LogP0.93
Rot. Bonds2

About (1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate

(1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate (PubChem CID 155621497) has the molecular formula C12H15F3NO4S- and a molecular weight of 326.32 g/mol. Its IUPAC name is (1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate.

Molecular Properties

Compound Name(1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate
PubChem CID155621497
Molecular FormulaC12H15F3NO4S-
Molecular Weight326.32 g/mol
Exact Mass326.07
IUPAC Name(1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate
SMILESO=S(=O)(/N=C(\[O-])C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C12H16F3NO4S/c13-12(14,15)21(19,20)16-9(17)10-2-7-1-8(3-10)5-11(18,4-7)6-10/h7-8,18H,1-6H2,(H,16,17)/p-1
InChIKeyUDXRDKYYHVCDJE-UHFFFAOYSA-M
XLogP0.93
TPSA89.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
CID 59185153
3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate;4-oxo-N-(1,1,2,2,2-pentafluoroethylsulfonyl)adamantane-1-carboximidate;N-(trifluoromethylsulfonyl)henicosanimidate;(2E,4E)-N-(trifluoromethylsulfonyl)hepta-2,4,6-trienimidate;(2E)-N-(trifluoromethylsulfonyl)hexa-2,5-dienimidate;N-(trifluoromethylsulfonyl)icosanimidate;N-(trifluoromethylsulfonyl)nonadecanimidate;(E)-N-(trifluoromethylsulfonyl)pent-2-enimidate
CID 157178312
dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate
CID 159532347
2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate
CID 140669922
sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 86678053
1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 118258801
(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
CID 148762586
3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol
CID 13402898
(5S,7R)-3-hydroxyadamantane-1-carbohydrazide
CID 24721604
sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
CID 175782295
difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid
CID 123877041
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 102054937

Frequently Asked Questions

What is the IUPAC name of (1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate?
The IUPAC name of (1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate (CID 155621497) is (1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate.
What is the SMILES notation for (1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate?
The canonical SMILES for (1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate is O=S(=O)(/N=C(\[O-])C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of (1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate?
The InChIKey is UDXRDKYYHVCDJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16F3NO4S/c13-12(14,15)21(19,20)16-9(17)10-2-7-1-8(3-10)5-11(18,4-7)6-10/h7-8,18H,1-6H2,(H,16,17)/p-1.
What are the key properties of (1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate?
(1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate has a molecular weight of 326.32 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate is sourced from PubChem (CID 155621497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).