sodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate

C13H16NNaO6S — CID 140649451

IUPACsodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate
SMILESCC(OC(=O)NCCCS(=O)[O-])OC(=O)c1ccccc1.[Na+]
InChIInChI=1S/C13H17NO6S.Na/c1-10(19-12(15)11-6-3-2-4-7-11)20-13(16)14-8-5-9-21(17)18;/h2-4,6-7,10H,5,8-9H2,1H3,(H,14,16)(H,17,18);/q;+1/p-1
InChIKeyOGLFIOYGNNIZIG-UHFFFAOYSA-M
MW337.33 g/mol
LogP-1.81
Rot. Bonds7

About sodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate

sodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate (PubChem CID 140649451) has the molecular formula C13H16NNaO6S and a molecular weight of 337.33 g/mol. Its IUPAC name is sodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate.

Molecular Properties

Compound Namesodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate
PubChem CID140649451
Molecular FormulaC13H16NNaO6S
Molecular Weight337.33 g/mol
Exact Mass337.06
IUPAC Namesodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate
SMILESCC(OC(=O)NCCCS(=O)[O-])OC(=O)c1ccccc1.[Na+]
InChIInChI=1S/C13H17NO6S.Na/c1-10(19-12(15)11-6-3-2-4-7-11)20-13(16)14-8-5-9-21(17)18;/h2-4,6-7,10H,5,8-9H2,1H3,(H,14,16)(H,17,18);/q;+1/p-1
InChIKeyOGLFIOYGNNIZIG-UHFFFAOYSA-M
XLogP-1.81
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-1.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate
CID 68993286
calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate)
CID 66864521
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
6-benzamidohexan-2-yl benzoate
CID 67531968
2-benzoyloxyethanesulfinate
CID 57142573
18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate
CID 19994160
3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate
CID 134183090
1-phenylmethoxyethyl benzoate
CID 147024135
1-[5-(propylamino)pentylcarbamoyloxy]ethyl 2-phenylacetate
CID 158999553
1-[1-(1-ethoxyethoxy)ethoxy]ethyl benzoate
CID 175094889
[(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate
CID 126709602
2-(butoxycarbonylamino)ethyl benzoate
CID 570837

Frequently Asked Questions

What is the IUPAC name of sodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate?
The IUPAC name of sodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate (CID 140649451) is sodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate.
What is the SMILES notation for sodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate?
The canonical SMILES for sodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate is CC(OC(=O)NCCCS(=O)[O-])OC(=O)c1ccccc1.[Na+].
What is the InChIKey of sodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate?
The InChIKey is OGLFIOYGNNIZIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO6S.Na/c1-10(19-12(15)11-6-3-2-4-7-11)20-13(16)14-8-5-9-21(17)18;/h2-4,6-7,10H,5,8-9H2,1H3,(H,14,16)(H,17,18);/q;+1/p-1.
What are the key properties of sodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate?
sodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate has a molecular weight of 337.33 g/mol, XLogP of -1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate is sourced from PubChem (CID 140649451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).