sodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate

C11H14NNaO4S — CID 6440287

IUPACsodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate
SMILESCCC(C)/[N+]([O-])=C/c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H15NO4S.Na/c1-3-9(2)12(13)8-10-6-4-5-7-11(10)17(14,15)16;/h4-9H,3H2,1-2H3,(H,14,15,16);/q;+1/p-1/b12-8-;
InChIKeyVVIFXHAXWYYGLO-JCTPKUEWSA-M
MW279.29 g/mol
LogP-1.68
Rot. Bonds4

About sodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate

sodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate (PubChem CID 6440287) has the molecular formula C11H14NNaO4S and a molecular weight of 279.29 g/mol. Its IUPAC name is sodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate
PubChem CID6440287
Molecular FormulaC11H14NNaO4S
Molecular Weight279.29 g/mol
Exact Mass279.05
IUPAC Namesodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate
SMILESCCC(C)/[N+]([O-])=C/c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H15NO4S.Na/c1-3-9(2)12(13)8-10-6-4-5-7-11(10)17(14,15)16;/h4-9H,3H2,1-2H3,(H,14,15,16);/q;+1/p-1/b12-8-;
InChIKeyVVIFXHAXWYYGLO-JCTPKUEWSA-M
XLogP-1.68
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze sodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Disufenton Sodium
CID 6440181
Disufenton
CID 6913176
N,N-Diethyl-2-(hydroxyimino-methyl)-benzenesulfonamide
CID 5396969
CID 73265353
CID 73265353
2-SPBN sodium salt
CID 6508907
N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide
CID 151179
2-sulfophenyl-N-t-butylnitrone
CID 2777901
N-tert-Butyl-(2-sulfophenyl)nitrone
CID 5774240
Disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]benzene-1,3-disulfonate
CID 151178
1-[(Tert-butyl)sulfonyl]-2-((hydroxyimino)methyl)benzene
CID 5757841
Diethyl{[2-((hydroxyimino)methyl)phenyl]sulfonyl}amine
CID 7625432
4-Methyl-2-oxido-2lambda6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
CID 68722404

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate?
The IUPAC name of sodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate (CID 6440287) is sodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate.
What is the SMILES notation for sodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate?
The canonical SMILES for sodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate is CCC(C)/[N+]([O-])=C/c1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate?
The InChIKey is VVIFXHAXWYYGLO-JCTPKUEWSA-M. The full InChI is InChI=1S/C11H15NO4S.Na/c1-3-9(2)12(13)8-10-6-4-5-7-11(10)17(14,15)16;/h4-9H,3H2,1-2H3,(H,14,15,16);/q;+1/p-1/b12-8-;.
What are the key properties of sodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate?
sodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate has a molecular weight of 279.29 g/mol, XLogP of -1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(Z)-[butan-2-yl(oxido)azaniumylidene]methyl]benzenesulfonate is sourced from PubChem (CID 6440287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).