sodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate

C8H10NNaO5S — CID 73460763

IUPACsodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate
SMILESCC(C)[N+]([O-])=Cc1ccc(S(=O)(=O)[O-])o1.[Na+]
InChIInChI=1S/C8H11NO5S.Na/c1-6(2)9(10)5-7-3-4-8(14-7)15(11,12)13;/h3-6H,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeySTHCVXSOPOLWFU-UHFFFAOYSA-M
MW255.23 g/mol
LogP-2.47
Rot. Bonds3

About sodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate

sodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate (PubChem CID 73460763) has the molecular formula C8H10NNaO5S and a molecular weight of 255.23 g/mol. Its IUPAC name is sodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate.

Molecular Properties

Compound Namesodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate
PubChem CID73460763
Molecular FormulaC8H10NNaO5S
Molecular Weight255.23 g/mol
Exact Mass255.02
IUPAC Namesodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate
SMILESCC(C)[N+]([O-])=Cc1ccc(S(=O)(=O)[O-])o1.[Na+]
InChIInChI=1S/C8H11NO5S.Na/c1-6(2)9(10)5-7-3-4-8(14-7)15(11,12)13;/h3-6H,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeySTHCVXSOPOLWFU-UHFFFAOYSA-M
XLogP-2.47
TPSA96.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-2.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate?
The IUPAC name of sodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate (CID 73460763) is sodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate.
What is the SMILES notation for sodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate?
The canonical SMILES for sodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate is CC(C)[N+]([O-])=Cc1ccc(S(=O)(=O)[O-])o1.[Na+].
What is the InChIKey of sodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate?
The InChIKey is STHCVXSOPOLWFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO5S.Na/c1-6(2)9(10)5-7-3-4-8(14-7)15(11,12)13;/h3-6H,1-2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate?
sodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate has a molecular weight of 255.23 g/mol, XLogP of -2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[[oxido(propan-2-yl)azaniumylidene]methyl]furan-2-sulfonate is sourced from PubChem (CID 73460763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).