(1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid

C3H5NO7S — CID 7298987

IUPAC(1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid
SMILESCOC(=O)[C@@H]([N+](=O)[O-])S(=O)(=O)O
InChIInChI=1S/C3H5NO7S/c1-11-3(5)2(4(6)7)12(8,9)10/h2H,1H3,(H,8,9,10)/t2-/m0/s1
InChIKeyGYFBHNXQCNCTJJ-REOHCLBHSA-N
MW199.14 g/mol
LogP-1.35
Rot. Bonds3

About (1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid

(1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid (PubChem CID 7298987) has the molecular formula C3H5NO7S and a molecular weight of 199.14 g/mol. Its IUPAC name is (1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name(1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid
PubChem CID7298987
Molecular FormulaC3H5NO7S
Molecular Weight199.14 g/mol
Exact Mass198.98
IUPAC Name(1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid
SMILESCOC(=O)[C@@H]([N+](=O)[O-])S(=O)(=O)O
InChIInChI=1S/C3H5NO7S/c1-11-3(5)2(4(6)7)12(8,9)10/h2H,1H3,(H,8,9,10)/t2-/m0/s1
InChIKeyGYFBHNXQCNCTJJ-REOHCLBHSA-N
XLogP-1.35
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.14
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl (2S)-2-nitro-3-oxobutanoate
CID 99640380
1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane
CID 174399118
4-amino-1-methoxy-1-oxobutane-2-sulfonic acid
CID 129196410
methyl (2R,5S)-2-methyl-5-nitrohexanoate
CID 94036642
methyl (2S)-2-nitropent-4-enoate
CID 88878128
methyl (2S)-2-nitro-5-oxohexanoate
CID 124526416
[(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid
CID 74083845
sodium;sulfuric acid;nitrate
CID 131742416
methyl 3-acetyloxy-2-nitrobutanoate
CID 12572510
sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate
CID 141265872
1,4-dimethoxy-1,4-dioxobutane-2-sulfonate
CID 20670459
dimethyl 2-(1-nitropropyl)butanedioate
CID 15032873

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid?
The IUPAC name of (1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid (CID 7298987) is (1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid.
What is the SMILES notation for (1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid?
The canonical SMILES for (1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid is COC(=O)[C@@H]([N+](=O)[O-])S(=O)(=O)O.
What is the InChIKey of (1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid?
The InChIKey is GYFBHNXQCNCTJJ-REOHCLBHSA-N. The full InChI is InChI=1S/C3H5NO7S/c1-11-3(5)2(4(6)7)12(8,9)10/h2H,1H3,(H,8,9,10)/t2-/m0/s1.
What are the key properties of (1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid?
(1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid has a molecular weight of 199.14 g/mol, XLogP of -1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid is sourced from PubChem (CID 7298987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).