oxiran-2-ylmethyl 3-nitrobenzenesulfinate

C9H9NO5S — CID 142598067

IUPACoxiran-2-ylmethyl 3-nitrobenzenesulfinate
SMILESO=[N+]([O-])c1cccc(S(=O)OCC2CO2)c1
InChIInChI=1S/C9H9NO5S/c11-10(12)7-2-1-3-9(4-7)16(13)15-6-8-5-14-8/h1-4,8H,5-6H2
InChIKeyZEBKSUFYAQFOKP-UHFFFAOYSA-N
MW243.24 g/mol
LogP1.03
Rot. Bonds5

About oxiran-2-ylmethyl 3-nitrobenzenesulfinate

oxiran-2-ylmethyl 3-nitrobenzenesulfinate (PubChem CID 142598067) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is oxiran-2-ylmethyl 3-nitrobenzenesulfinate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 3-nitrobenzenesulfinate
PubChem CID142598067
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Nameoxiran-2-ylmethyl 3-nitrobenzenesulfinate
SMILESO=[N+]([O-])c1cccc(S(=O)OCC2CO2)c1
InChIInChI=1S/C9H9NO5S/c11-10(12)7-2-1-3-9(4-7)16(13)15-6-8-5-14-8/h1-4,8H,5-6H2
InChIKeyZEBKSUFYAQFOKP-UHFFFAOYSA-N
XLogP1.03
TPSA81.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane
CID 142108998
nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88773027
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
2-[(3-nitrophenyl)methyl]oxirane
CID 15181939
1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene
CID 154099704
3-nitrobenzenesulfinyl chloride
CID 58597650
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
5-nitro-2-[[(2R)-oxiran-2-yl]methoxy]phenol
CID 124583761
2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964
1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene
CID 35581101
4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde
CID 22135516
[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate
CID 174444574

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 3-nitrobenzenesulfinate?
The IUPAC name of oxiran-2-ylmethyl 3-nitrobenzenesulfinate (CID 142598067) is oxiran-2-ylmethyl 3-nitrobenzenesulfinate.
What is the SMILES notation for oxiran-2-ylmethyl 3-nitrobenzenesulfinate?
The canonical SMILES for oxiran-2-ylmethyl 3-nitrobenzenesulfinate is O=[N+]([O-])c1cccc(S(=O)OCC2CO2)c1.
What is the InChIKey of oxiran-2-ylmethyl 3-nitrobenzenesulfinate?
The InChIKey is ZEBKSUFYAQFOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c11-10(12)7-2-1-3-9(4-7)16(13)15-6-8-5-14-8/h1-4,8H,5-6H2.
What are the key properties of oxiran-2-ylmethyl 3-nitrobenzenesulfinate?
oxiran-2-ylmethyl 3-nitrobenzenesulfinate has a molecular weight of 243.24 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 3-nitrobenzenesulfinate is sourced from PubChem (CID 142598067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).