methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid

C10H10N2O8S — CID 129068463

IUPACmethyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid
SMILESCN(C1OC(=O)OC1c1ccccc1[N+](=O)[O-])S(=O)(=O)O
InChIInChI=1S/C10H10N2O8S/c1-11(21(16,17)18)9-8(19-10(13)20-9)6-4-2-3-5-7(6)12(14)15/h2-5,8-9H,1H3,(H,16,17,18)
InChIKeySCFSPHSCGBZLGD-UHFFFAOYSA-N
MW318.26 g/mol
LogP0.86
Rot. Bonds4

About methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid

methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid (PubChem CID 129068463) has the molecular formula C10H10N2O8S and a molecular weight of 318.26 g/mol. Its IUPAC name is methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid.

Molecular Properties

Compound Namemethyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid
PubChem CID129068463
Molecular FormulaC10H10N2O8S
Molecular Weight318.26 g/mol
Exact Mass318.02
IUPAC Namemethyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid
SMILESCN(C1OC(=O)OC1c1ccccc1[N+](=O)[O-])S(=O)(=O)O
InChIInChI=1S/C10H10N2O8S/c1-11(21(16,17)18)9-8(19-10(13)20-9)6-4-2-3-5-7(6)12(14)15/h2-5,8-9H,1H3,(H,16,17,18)
InChIKeySCFSPHSCGBZLGD-UHFFFAOYSA-N
XLogP0.86
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 50.86
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane
CID 129084912
2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 166773370
(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide
CID 125497488
5-(2-nitrophenyl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 162329662
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301
[methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate
CID 174859724
1-bromo-2-nitrobenzene;ethane
CID 91072043
[(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 118151766
3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one
CID 78152635
2-chloro-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-thiazole-5-sulfonamide
CID 61045396
[5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 90027926

Frequently Asked Questions

What is the IUPAC name of methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid?
The IUPAC name of methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid (CID 129068463) is methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid.
What is the SMILES notation for methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid?
The canonical SMILES for methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid is CN(C1OC(=O)OC1c1ccccc1[N+](=O)[O-])S(=O)(=O)O.
What is the InChIKey of methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid?
The InChIKey is SCFSPHSCGBZLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O8S/c1-11(21(16,17)18)9-8(19-10(13)20-9)6-4-2-3-5-7(6)12(14)15/h2-5,8-9H,1H3,(H,16,17,18).
What are the key properties of methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid?
methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid has a molecular weight of 318.26 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid is sourced from PubChem (CID 129068463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).