2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate

C9H8NO6S- — CID 57055298

IUPAC2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate
SMILESCOC(=O)C(c1ccc([N+](=O)[O-])cc1)S(=O)[O-]
InChIInChI=1S/C9H9NO6S/c1-16-9(11)8(17(14)15)6-2-4-7(5-3-6)10(12)13/h2-5,8H,1H3,(H,14,15)/p-1
InChIKeyFRTDSGZMRMJQGD-UHFFFAOYSA-M
MW258.23 g/mol
LogP0.69
Rot. Bonds4

About 2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate

2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate (PubChem CID 57055298) has the molecular formula C9H8NO6S- and a molecular weight of 258.23 g/mol. Its IUPAC name is 2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate.

Molecular Properties

Compound Name2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate
PubChem CID57055298
Molecular FormulaC9H8NO6S-
Molecular Weight258.23 g/mol
Exact Mass258.01
IUPAC Name2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate
SMILESCOC(=O)C(c1ccc([N+](=O)[O-])cc1)S(=O)[O-]
InChIInChI=1S/C9H9NO6S/c1-16-9(11)8(17(14)15)6-2-4-7(5-3-6)10(12)13/h2-5,8H,1H3,(H,14,15)/p-1
InChIKeyFRTDSGZMRMJQGD-UHFFFAOYSA-M
XLogP0.69
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 50.69
H-Bond Donors ≤ 50
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate?
The IUPAC name of 2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate (CID 57055298) is 2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate.
What is the SMILES notation for 2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate?
The canonical SMILES for 2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate is COC(=O)C(c1ccc([N+](=O)[O-])cc1)S(=O)[O-].
What is the InChIKey of 2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate?
The InChIKey is FRTDSGZMRMJQGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9NO6S/c1-16-9(11)8(17(14)15)6-2-4-7(5-3-6)10(12)13/h2-5,8H,1H3,(H,14,15)/p-1.
What are the key properties of 2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate?
2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate has a molecular weight of 258.23 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate is sourced from PubChem (CID 57055298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).