CID 57369857

C11H15NNaO4S — CID 57369857

IUPAC—
SMILESCC(C)(C)[N+]([O-])=Cc1ccccc1S(=O)(=O)O.[Na]
InChIInChI=1S/C11H15NO4S.Na/c1-11(2,3)12(13)8-9-6-4-5-7-10(9)17(14,15)16;/h4-8H,1-3H3,(H,14,15,16);
InChIKeyDRXCOBCNEBETFZ-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.28
Rot. Bonds2

About CID 57369857

CID 57369857 (PubChem CID 57369857) has the molecular formula C11H15NNaO4S and a molecular weight of 280.30 g/mol.

Molecular Properties

Compound NameCID 57369857
PubChem CID57369857
Molecular FormulaC11H15NNaO4S
Molecular Weight280.30 g/mol
Exact Mass280.06
IUPAC Name—
SMILESCC(C)(C)[N+]([O-])=Cc1ccccc1S(=O)(=O)O.[Na]
InChIInChI=1S/C11H15NO4S.Na/c1-11(2,3)12(13)8-9-6-4-5-7-10(9)17(14,15)16;/h4-8H,1-3H3,(H,14,15,16);
InChIKeyDRXCOBCNEBETFZ-UHFFFAOYSA-N
XLogP1.28
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide
CID 46834734
disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate
CID 75572720
N-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide
CID 25230512
N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide
CID 74032497
N-tert-butyl-1-(2-nitrophenyl)methanimine oxide
CID 15748949
N-tert-butyl-1-(2,5-disulfo-3-pyridinyl)methanimine oxide
CID 86597049
N-tert-butyl-1-(2-fluorophenyl)methanimine oxide
CID 20640185
N-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide
CID 86597045
2-ethenylbenzenesulfonic acid
CID 161490655
N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide
CID 87854006
lithium;2-ethenylbenzenesulfonic acid;hydride
CID 173052957
N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide
CID 88955516

Frequently Asked Questions

What is the IUPAC name of CID 57369857?
The IUPAC name of CID 57369857 (CID 57369857) is not available.
What is the SMILES notation for CID 57369857?
The canonical SMILES for CID 57369857 is CC(C)(C)[N+]([O-])=Cc1ccccc1S(=O)(=O)O.[Na].
What is the InChIKey of CID 57369857?
The InChIKey is DRXCOBCNEBETFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S.Na/c1-11(2,3)12(13)8-9-6-4-5-7-10(9)17(14,15)16;/h4-8H,1-3H3,(H,14,15,16);.
What are the key properties of CID 57369857?
CID 57369857 has a molecular weight of 280.30 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57369857 is sourced from PubChem (CID 57369857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).