oxolan-2-ylmethyl 4-nitrobenzenesulfonate

C11H13NO6S — CID 2827480

IUPACoxolan-2-ylmethyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCC2CCCO2)cc1
InChIInChI=1S/C11H13NO6S/c13-12(14)9-3-5-11(6-4-9)19(15,16)18-8-10-2-1-7-17-10/h3-6,10H,1-2,7-8H2
InChIKeyQPXAUUQJTBOLBR-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.48
Rot. Bonds5

About oxolan-2-ylmethyl 4-nitrobenzenesulfonate

oxolan-2-ylmethyl 4-nitrobenzenesulfonate (PubChem CID 2827480) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-nitrobenzenesulfonate
PubChem CID2827480
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Nameoxolan-2-ylmethyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCC2CCCO2)cc1
InChIInChI=1S/C11H13NO6S/c13-12(14)9-3-5-11(6-4-9)19(15,16)18-8-10-2-1-7-17-10/h3-6,10H,1-2,7-8H2
InChIKeyQPXAUUQJTBOLBR-UHFFFAOYSA-N
XLogP1.48
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(2R)-oxolan-2-yl]methyl 4-chlorobenzenesulfonate
CID 40895496
oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate
CID 88611397
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
[(2S)-oxolan-2-yl]methyl N-(4-nitrophenyl)carbamate
CID 7126263
5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide
CID 43592059
1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone
CID 43798938
[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate
CID 86731320
[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate
CID 59735294
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162906
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate
CID 174444574

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-nitrobenzenesulfonate?
The IUPAC name of oxolan-2-ylmethyl 4-nitrobenzenesulfonate (CID 2827480) is oxolan-2-ylmethyl 4-nitrobenzenesulfonate.
What is the SMILES notation for oxolan-2-ylmethyl 4-nitrobenzenesulfonate?
The canonical SMILES for oxolan-2-ylmethyl 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)OCC2CCCO2)cc1.
What is the InChIKey of oxolan-2-ylmethyl 4-nitrobenzenesulfonate?
The InChIKey is QPXAUUQJTBOLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c13-12(14)9-3-5-11(6-4-9)19(15,16)18-8-10-2-1-7-17-10/h3-6,10H,1-2,7-8H2.
What are the key properties of oxolan-2-ylmethyl 4-nitrobenzenesulfonate?
oxolan-2-ylmethyl 4-nitrobenzenesulfonate has a molecular weight of 287.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 2827480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).