[2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate

C22H24F3NO7S — CID 140521699

IUPAC[2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(COS(=O)(=O)c1ccccc1)C12CC3CC(C1)CC([N+](=O)[O-])(C3)C2)C(F)(F)F
InChIInChI=1S/C22H24F3NO7S/c1-14(22(23,24)25)19(27)33-18(12-32-34(30,31)17-5-3-2-4-6-17)20-8-15-7-16(9-20)11-21(10-15,13-20)26(28)29/h2-6,15-16,18H,1,7-13H2
InChIKeyPNPIAQQGGDURJL-UHFFFAOYSA-N
MW503.50 g/mol
LogP4.04
Rot. Bonds8

About [2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate

[2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 140521699) has the molecular formula C22H24F3NO7S and a molecular weight of 503.50 g/mol. Its IUPAC name is [2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID140521699
Molecular FormulaC22H24F3NO7S
Molecular Weight503.50 g/mol
Exact Mass503.12
IUPAC Name[2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(COS(=O)(=O)c1ccccc1)C12CC3CC(C1)CC([N+](=O)[O-])(C3)C2)C(F)(F)F
InChIInChI=1S/C22H24F3NO7S/c1-14(22(23,24)25)19(27)33-18(12-32-34(30,31)17-5-3-2-4-6-17)20-8-15-7-16(9-20)11-21(10-15,13-20)26(28)29/h2-6,15-16,18H,1,7-13H2
InChIKeyPNPIAQQGGDURJL-UHFFFAOYSA-N
XLogP4.04
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate
CID 141248511
[benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate
CID 141136985
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
CID 87739419
4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid
CID 87962131
[2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
CID 69221040
phenyl 2-(trifluoromethyl)prop-2-enoate
CID 11413270
methyl (3-nitro-1-adamantyl) carbonate
CID 22463558
2-propylpentyl benzenesulfonate
CID 88768227
[1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate
CID 87739430
3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
CID 175760951
(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate
CID 126691027
3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol
CID 18323402

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate (CID 140521699) is [2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(COS(=O)(=O)c1ccccc1)C12CC3CC(C1)CC([N+](=O)[O-])(C3)C2)C(F)(F)F.
What is the InChIKey of [2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is PNPIAQQGGDURJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO7S/c1-14(22(23,24)25)19(27)33-18(12-32-34(30,31)17-5-3-2-4-6-17)20-8-15-7-16(9-20)11-21(10-15,13-20)26(28)29/h2-6,15-16,18H,1,7-13H2.
What are the key properties of [2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate?
[2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 503.50 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyloxy)-1-(3-nitro-1-adamantyl)ethyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 140521699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).