[2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

C18H21NO7S — CID 57386989

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)C2
InChIInChI=1S/C18H21NO7S/c1-17(2)13-7-8-18(17,16(21)9-13)11-27(24,25)26-10-15(20)12-3-5-14(6-4-12)19(22)23/h3-6,13H,7-11H2,1-2H3/t13-,18-/m0/s1
InChIKeyFBQPMCUBCZSZMG-UGSOOPFHSA-N
MW395.43 g/mol
LogP2.52
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

[2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (PubChem CID 57386989) has the molecular formula C18H21NO7S and a molecular weight of 395.43 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
PubChem CID57386989
Molecular FormulaC18H21NO7S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)C2
InChIInChI=1S/C18H21NO7S/c1-17(2)13-7-8-18(17,16(21)9-13)11-27(24,25)26-10-15(20)12-3-5-14(6-4-12)19(22)23/h3-6,13H,7-11H2,1-2H3/t13-,18-/m0/s1
InChIKeyFBQPMCUBCZSZMG-UGSOOPFHSA-N
XLogP2.52
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

(4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 22593402
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium
CID 22389813
phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974936
CID 53427530
CID 53427530
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 175132930
[(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 10521526
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate
CID 174798881
(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 91603139
[methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 130318783
[(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 71310042

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (CID 57386989) is [2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)C2.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The InChIKey is FBQPMCUBCZSZMG-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H21NO7S/c1-17(2)13-7-8-18(17,16(21)9-13)11-27(24,25)26-10-15(20)12-3-5-14(6-4-12)19(22)23/h3-6,13H,7-11H2,1-2H3/t13-,18-/m0/s1.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
[2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate has a molecular weight of 395.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is sourced from PubChem (CID 57386989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).