oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate

C14H17NO8S — CID 88611397

IUPACoxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate
SMILESC[C@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCC1CCCO1
InChIInChI=1S/C14H17NO8S/c1-10(14(16)22-9-12-3-2-8-21-12)23-24(19,20)13-6-4-11(5-7-13)15(17)18/h4-7,10,12H,2-3,8-9H2,1H3/t10-,12?/m0/s1
InChIKeyUOZRMCXUEFVHMJ-NUHJPDEHSA-N
MW359.36 g/mol
LogP1.41
Rot. Bonds7

About oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate

oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate (PubChem CID 88611397) has the molecular formula C14H17NO8S and a molecular weight of 359.36 g/mol. Its IUPAC name is oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate
PubChem CID88611397
Molecular FormulaC14H17NO8S
Molecular Weight359.36 g/mol
Exact Mass359.07
IUPAC Nameoxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate
SMILESC[C@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCC1CCCO1
InChIInChI=1S/C14H17NO8S/c1-10(14(16)22-9-12-3-2-8-21-12)23-24(19,20)13-6-4-11(5-7-13)15(17)18/h4-7,10,12H,2-3,8-9H2,1H3/t10-,12?/m0/s1
InChIKeyUOZRMCXUEFVHMJ-NUHJPDEHSA-N
XLogP1.41
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate
CID 88611403
oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate
CID 88611405
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
[(2S)-oxolan-2-yl]methyl 2-ethylsulfonyloxypropanoate
CID 88611358
[(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate
CID 88611400
[(2S)-oxolan-2-yl]methyl 2-(2,5-dichlorophenyl)sulfonyloxypropanoate
CID 88611367
[(2S)-oxolan-2-yl]methyl N-(4-nitrophenyl)carbamate
CID 7126263
ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
CID 10687930
(2S)-2-(4-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7354724
(2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide
CID 95568638
(2S)-2-(4-nitrophenoxy)-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]propanamide
CID 9295896

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate?
The IUPAC name of oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate (CID 88611397) is oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate.
What is the SMILES notation for oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate?
The canonical SMILES for oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate is C[C@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate?
The InChIKey is UOZRMCXUEFVHMJ-NUHJPDEHSA-N. The full InChI is InChI=1S/C14H17NO8S/c1-10(14(16)22-9-12-3-2-8-21-12)23-24(19,20)13-6-4-11(5-7-13)15(17)18/h4-7,10,12H,2-3,8-9H2,1H3/t10-,12?/m0/s1.
What are the key properties of oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate?
oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate has a molecular weight of 359.36 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate is sourced from PubChem (CID 88611397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).