1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane

C8H14NO6S- — CID 57236195

IUPAC1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane
SMILESCOC(=O)CCN(CCC(=O)OC)S(=O)[O-]
InChIInChI=1S/C8H15NO6S/c1-14-7(10)3-5-9(16(12)13)6-4-8(11)15-2/h3-6H2,1-2H3,(H,12,13)/p-1
InChIKeySACZNTZTELXJLS-UHFFFAOYSA-M
MW252.27 g/mol
LogP-0.79
Rot. Bonds7

About 1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane

1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane (PubChem CID 57236195) has the molecular formula C8H14NO6S- and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane.

Molecular Properties

Compound Name1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane
PubChem CID57236195
Molecular FormulaC8H14NO6S-
Molecular Weight252.27 g/mol
Exact Mass252.05
IUPAC Name1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane
SMILESCOC(=O)CCN(CCC(=O)OC)S(=O)[O-]
InChIInChI=1S/C8H15NO6S/c1-14-7(10)3-5-9(16(12)13)6-4-8(11)15-2/h3-6H2,1-2H3,(H,12,13)/p-1
InChIKeySACZNTZTELXJLS-UHFFFAOYSA-M
XLogP-0.79
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane?
The IUPAC name of 1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane (CID 57236195) is 1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane.
What is the SMILES notation for 1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane?
The canonical SMILES for 1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane is COC(=O)CCN(CCC(=O)OC)S(=O)[O-].
What is the InChIKey of 1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane?
The InChIKey is SACZNTZTELXJLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO6S/c1-14-7(10)3-5-9(16(12)13)6-4-8(11)15-2/h3-6H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane?
1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane has a molecular weight of 252.27 g/mol, XLogP of -0.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[(3-methoxy-3-oxopropyl)-sulfinatoamino]-1-oxopropane is sourced from PubChem (CID 57236195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).