(4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane

C10H10N2O7S — CID 129084912

IUPAC(4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane
SMILESNS(=O)OC[C@H]1OC(=O)O[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O7S/c11-20(16)17-5-8-9(19-10(13)18-8)6-3-1-2-4-7(6)12(14)15/h1-4,8-9H,5,11H2/t8-,9-,20?/m1/s1
InChIKeyVFHNGZNNTHZRIO-ZCDKKFEDSA-N
MW302.26 g/mol
LogP0.73
Rot. Bonds5

About (4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane

(4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane (PubChem CID 129084912) has the molecular formula C10H10N2O7S and a molecular weight of 302.26 g/mol. Its IUPAC name is (4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane
PubChem CID129084912
Molecular FormulaC10H10N2O7S
Molecular Weight302.26 g/mol
Exact Mass302.02
IUPAC Name(4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane
SMILESNS(=O)OC[C@H]1OC(=O)O[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O7S/c11-20(16)17-5-8-9(19-10(13)18-8)6-3-1-2-4-7(6)12(14)15/h1-4,8-9H,5,11H2/t8-,9-,20?/m1/s1
InChIKeyVFHNGZNNTHZRIO-ZCDKKFEDSA-N
XLogP0.73
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 90027926
[(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 118151766
methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid
CID 129068463
2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 166773370
[(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
CID 118151902
(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide
CID 125497488
5-(2-nitrophenyl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 162329662
N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine
CID 90874492
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
(2-nitrophenyl)methyl sulfite
CID 89385987
[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
CID 129084809
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane (CID 129084912) is (4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane is NS(=O)OC[C@H]1OC(=O)O[C@@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane?
The InChIKey is VFHNGZNNTHZRIO-ZCDKKFEDSA-N. The full InChI is InChI=1S/C10H10N2O7S/c11-20(16)17-5-8-9(19-10(13)18-8)6-3-1-2-4-7(6)12(14)15/h1-4,8-9H,5,11H2/t8-,9-,20?/m1/s1.
What are the key properties of (4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane?
(4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane has a molecular weight of 302.26 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane is sourced from PubChem (CID 129084912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).