3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate

C9H8NO6S- — CID 86601484

IUPAC3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1C[C@H]1CO1
InChIInChI=1S/C9H9NO6S/c11-10(12)8-2-1-3-9(17(13,14)15)7(8)4-6-5-16-6/h1-3,6H,4-5H2,(H,13,14,15)/p-1/t6-/m0/s1
InChIKeyURNNWNZBHXFPRG-LURJTMIESA-M
MW258.23 g/mol
LogP0.44
Rot. Bonds4

About 3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate

3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate (PubChem CID 86601484) has the molecular formula C9H8NO6S- and a molecular weight of 258.23 g/mol. Its IUPAC name is 3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate.

Molecular Properties

Compound Name3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate
PubChem CID86601484
Molecular FormulaC9H8NO6S-
Molecular Weight258.23 g/mol
Exact Mass258.01
IUPAC Name3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1C[C@H]1CO1
InChIInChI=1S/C9H9NO6S/c11-10(12)8-2-1-3-9(17(13,14)15)7(8)4-6-5-16-6/h1-3,6H,4-5H2,(H,13,14,15)/p-1/t6-/m0/s1
InChIKeyURNNWNZBHXFPRG-LURJTMIESA-M
XLogP0.44
TPSA112.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 50.44
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_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate
CID 135331016
iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187
lithium 2-chloro-3-nitrobenzenesulfonate
CID 101305328
2-nitro-N-[[(2R)-oxiran-2-yl]methyl]-N-phenylbenzenesulfonamide
CID 847208
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide
CID 58097192
2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide
CID 16757129
2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline
CID 63747540
2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline
CID 20689597
(2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine
CID 98720380
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate?
The IUPAC name of 3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate (CID 86601484) is 3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate.
What is the SMILES notation for 3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate?
The canonical SMILES for 3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate is O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1C[C@H]1CO1.
What is the InChIKey of 3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate?
The InChIKey is URNNWNZBHXFPRG-LURJTMIESA-M. The full InChI is InChI=1S/C9H9NO6S/c11-10(12)8-2-1-3-9(17(13,14)15)7(8)4-6-5-16-6/h1-3,6H,4-5H2,(H,13,14,15)/p-1/t6-/m0/s1.
What are the key properties of 3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate?
3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate has a molecular weight of 258.23 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate is sourced from PubChem (CID 86601484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).