[1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate

C22H27NO7S — CID 87739430

IUPAC[1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(OS(=O)(=O)c1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27NO7S/c1-14(2)20(24)29-21(3,22-11-15-7-16(12-22)9-17(8-15)13-22)30-31(27,28)19-6-4-5-18(10-19)23(25)26/h4-6,10,15-17H,1,7-9,11-13H2,2-3H3
InChIKeyFXSZHORZQKLEBH-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.35
Rot. Bonds7

About [1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate

[1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate (PubChem CID 87739430) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is [1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate
PubChem CID87739430
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name[1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(OS(=O)(=O)c1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27NO7S/c1-14(2)20(24)29-21(3,22-11-15-7-16(12-22)9-17(8-15)13-22)30-31(27,28)19-6-4-5-18(10-19)23(25)26/h4-6,10,15-17H,1,7-9,11-13H2,2-3H3
InChIKeyFXSZHORZQKLEBH-UHFFFAOYSA-N
XLogP4.35
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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'}

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Related Compounds

(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate
CID 89302560
ethylcarbamoyl 3-nitrobenzenesulfonate
CID 175569373
phenacyl 3-nitrobenzenesulfonate
CID 71336544
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[(2S)-2-ethyloxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 87780645
(3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate
CID 174808286
2-methyl-2-(3-nitrophenyl)sulfonylpropanamide
CID 118665788
2-(3-nitrophenyl)sulfonylsulfanyladamantane
CID 91804969
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
[(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate
CID 10734370
3-nitrobenzenesulfonic acid
CID 7387

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate (CID 87739430) is [1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(OS(=O)(=O)c1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate?
The InChIKey is FXSZHORZQKLEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-14(2)20(24)29-21(3,22-11-15-7-16(12-22)9-17(8-15)13-22)30-31(27,28)19-6-4-5-18(10-19)23(25)26/h4-6,10,15-17H,1,7-9,11-13H2,2-3H3.
What are the key properties of [1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate?
[1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate has a molecular weight of 449.53 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-1-(3-nitrophenyl)sulfonyloxyethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87739430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).