ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate

C15H21NO7S — CID 15720928

IUPACethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
SMILESCCCCC[C@@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C15H21NO7S/c1-3-5-6-7-14(15(17)22-4-2)23-24(20,21)13-10-8-12(9-11-13)16(18)19/h8-11,14H,3-7H2,1-2H3/t14-/m1/s1
InChIKeyRPWKJBHGZNNKMO-CQSZACIVSA-N
MW359.40 g/mol
LogP2.81
Rot. Bonds10

About ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate

ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate (PubChem CID 15720928) has the molecular formula C15H21NO7S and a molecular weight of 359.40 g/mol. Its IUPAC name is ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
PubChem CID15720928
Molecular FormulaC15H21NO7S
Molecular Weight359.40 g/mol
Exact Mass359.10
IUPAC Nameethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
SMILESCCCCC[C@@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C15H21NO7S/c1-3-5-6-7-14(15(17)22-4-2)23-24(20,21)13-10-8-12(9-11-13)16(18)19/h8-11,14H,3-7H2,1-2H3/t14-/m1/s1
InChIKeyRPWKJBHGZNNKMO-CQSZACIVSA-N
XLogP2.81
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate
CID 10643073
ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
CID 10687930
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
(4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate
CID 143782426
methyl 2-(4-nitrophenoxy)dodecanoate
CID 67897730
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
(2R)-2-(4-nitrophenoxy)tetradecanehydrazide
CID 95240315
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102314979
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate?
The IUPAC name of ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate (CID 15720928) is ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate.
What is the SMILES notation for ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate?
The canonical SMILES for ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate is CCCCC[C@@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate?
The InChIKey is RPWKJBHGZNNKMO-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21NO7S/c1-3-5-6-7-14(15(17)22-4-2)23-24(20,21)13-10-8-12(9-11-13)16(18)19/h8-11,14H,3-7H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate?
ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate has a molecular weight of 359.40 g/mol, XLogP of 2.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate is sourced from PubChem (CID 15720928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).