sodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate

C19H24NNaO7S — CID 23669263

IUPACsodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate
SMILESCC[C@]1(C)O/C(=N\OCC(=O)[O-])C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1.[Na+]
InChIInChI=1S/C19H25NO7S.Na/c1-6-19(4)16(13-7-9-14(10-8-13)28(5,23)24)17(26-12(2)3)18(27-19)20-25-11-15(21)22;/h7-10,12H,6,11H2,1-5H3,(H,21,22);/q;+1/p-1/b20-18-;/t19-;/m0./s1
InChIKeyOVBLGLPCTKPEKD-GYCGGBRLSA-M
MW433.46 g/mol
LogP-1.49
Rot. Bonds8

About sodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate

sodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate (PubChem CID 23669263) has the molecular formula C19H24NNaO7S and a molecular weight of 433.46 g/mol. Its IUPAC name is sodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate.

Molecular Properties

Compound Namesodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate
PubChem CID23669263
Molecular FormulaC19H24NNaO7S
Molecular Weight433.46 g/mol
Exact Mass433.12
IUPAC Namesodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate
SMILESCC[C@]1(C)O/C(=N\OCC(=O)[O-])C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1.[Na+]
InChIInChI=1S/C19H25NO7S.Na/c1-6-19(4)16(13-7-9-14(10-8-13)28(5,23)24)17(26-12(2)3)18(27-19)20-25-11-15(21)22;/h7-10,12H,6,11H2,1-5H3,(H,21,22);/q;+1/p-1/b20-18-;/t19-;/m0./s1
InChIKeyOVBLGLPCTKPEKD-GYCGGBRLSA-M
XLogP-1.49
TPSA114.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 5-1.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate?
The IUPAC name of sodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate (CID 23669263) is sodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate.
What is the SMILES notation for sodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate?
The canonical SMILES for sodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate is CC[C@]1(C)O/C(=N\OCC(=O)[O-])C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1.[Na+].
What is the InChIKey of sodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate?
The InChIKey is OVBLGLPCTKPEKD-GYCGGBRLSA-M. The full InChI is InChI=1S/C19H25NO7S.Na/c1-6-19(4)16(13-7-9-14(10-8-13)28(5,23)24)17(26-12(2)3)18(27-19)20-25-11-15(21)22;/h7-10,12H,6,11H2,1-5H3,(H,21,22);/q;+1/p-1/b20-18-;/t19-;/m0./s1.
What are the key properties of sodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate?
sodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate has a molecular weight of 433.46 g/mol, XLogP of -1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate is sourced from PubChem (CID 23669263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).