methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate

C17H15NO7S — CID 139191139

IUPACmethyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate
SMILESCOC(=O)C12C3[C@@H]4[C@H]1C1CC4(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3[C@H]12
InChIInChI=1S/C17H15NO7S/c1-24-15(19)17-10-9-6-16(12(10)14(17)13(16)11(9)17)25-26(22,23)8-4-2-7(3-5-8)18(20)21/h2-5,9-14H,6H2,1H3/t9?,10-,11+,12+,13-,14?,16?,17?
InChIKeyXQAFKMZTJXHRLR-HETAGWCJSA-N
MW377.37 g/mol
LogP1.35
Rot. Bonds5

About methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate

methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate (PubChem CID 139191139) has the molecular formula C17H15NO7S and a molecular weight of 377.37 g/mol. Its IUPAC name is methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate
PubChem CID139191139
Molecular FormulaC17H15NO7S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Namemethyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate
SMILESCOC(=O)C12C3[C@@H]4[C@H]1C1CC4(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3[C@H]12
InChIInChI=1S/C17H15NO7S/c1-24-15(19)17-10-9-6-16(12(10)14(17)13(16)11(9)17)25-26(22,23)8-4-2-7(3-5-8)18(20)21/h2-5,9-14H,6H2,1H3/t9?,10-,11+,12+,13-,14?,16?,17?
InChIKeyXQAFKMZTJXHRLR-HETAGWCJSA-N
XLogP1.35
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 51.35
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

bis(4-nitrophenyl) cubane-1,4-dicarboxylate
CID 10670458
methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 102155324
2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid
CID 87749059
(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
CID 175123740
[(1S,2S)-2-methoxycyclopentyl] 4-nitrobenzenesulfonate
CID 150313419
methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate
CID 135000813
[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate
CID 86731320
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 139095675
methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate
CID 102257815
[(4aS,7R,7aR)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate
CID 132574848
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate?
The IUPAC name of methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate (CID 139191139) is methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate.
What is the SMILES notation for methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate?
The canonical SMILES for methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate is COC(=O)C12C3[C@@H]4[C@H]1C1CC4(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3[C@H]12.
What is the InChIKey of methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate?
The InChIKey is XQAFKMZTJXHRLR-HETAGWCJSA-N. The full InChI is InChI=1S/C17H15NO7S/c1-24-15(19)17-10-9-6-16(12(10)14(17)13(16)11(9)17)25-26(22,23)8-4-2-7(3-5-8)18(20)21/h2-5,9-14H,6H2,1H3/t9?,10-,11+,12+,13-,14?,16?,17?.
What are the key properties of methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate?
methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate has a molecular weight of 377.37 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate is sourced from PubChem (CID 139191139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).