methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate

C19H22N2O12S2 — CID 158341331

IUPACmethane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
SMILESC.O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@@H]2CO2)c1.O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@H]2CO2)c1
InChIInChI=1S/2C9H9NO6S.CH4/c2*11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8;/h2*1-4,8H,5-6H2;1H4/t2*8-;/m10./s1
InChIKeyGRESQXIDZGAINW-DCBBVGBMSA-N
MW534.52 g/mol
LogP2.03
Rot. Bonds10

About methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate

methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate (PubChem CID 158341331) has the molecular formula C19H22N2O12S2 and a molecular weight of 534.52 g/mol. Its IUPAC name is methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate.

Molecular Properties

Compound Namemethane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
PubChem CID158341331
Molecular FormulaC19H22N2O12S2
Molecular Weight534.52 g/mol
Exact Mass534.06
IUPAC Namemethane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
SMILESC.O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@@H]2CO2)c1.O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@H]2CO2)c1
InChIInChI=1S/2C9H9NO6S.CH4/c2*11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8;/h2*1-4,8H,5-6H2;1H4/t2*8-;/m10./s1
InChIKeyGRESQXIDZGAINW-DCBBVGBMSA-N
XLogP2.03
TPSA198.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate
CID 174444574
(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate
CID 89302560
(5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid
CID 155338217
[(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate
CID 14292094
[(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate
CID 10734370
[(2R)-oxiran-2-yl]methyl benzenesulfonate
CID 14419639
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane
CID 142108998
[(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate
CID 163856566
2-[(3-nitrophenyl)methyl]oxirane
CID 15181939
(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate
CID 4641931

Frequently Asked Questions

What is the IUPAC name of methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate?
The IUPAC name of methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate (CID 158341331) is methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate.
What is the SMILES notation for methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate?
The canonical SMILES for methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate is C.O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@@H]2CO2)c1.O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@H]2CO2)c1.
What is the InChIKey of methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate?
The InChIKey is GRESQXIDZGAINW-DCBBVGBMSA-N. The full InChI is InChI=1S/2C9H9NO6S.CH4/c2*11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8;/h2*1-4,8H,5-6H2;1H4/t2*8-;/m10./s1.
What are the key properties of methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate?
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate has a molecular weight of 534.52 g/mol, XLogP of 2.03, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate is sourced from PubChem (CID 158341331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).