azanium (3-ethyl-2-phenylphenyl) sulfate

C14H17NO4S — CID 158190148

IUPACazanium (3-ethyl-2-phenylphenyl) sulfate
SMILESCCc1cccc(OS(=O)(=O)[O-])c1-c1ccccc1.[NH4+]
InChIInChI=1S/C14H14O4S.H3N/c1-2-11-9-6-10-13(18-19(15,16)17)14(11)12-7-4-3-5-8-12;/h3-10H,2H2,1H3,(H,15,16,17);1H3
InChIKeyFZQOJPOQVQOTIZ-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.13
Rot. Bonds4

About azanium (3-ethyl-2-phenylphenyl) sulfate

azanium (3-ethyl-2-phenylphenyl) sulfate (PubChem CID 158190148) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is azanium (3-ethyl-2-phenylphenyl) sulfate.

Molecular Properties

Compound Nameazanium (3-ethyl-2-phenylphenyl) sulfate
PubChem CID158190148
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Nameazanium (3-ethyl-2-phenylphenyl) sulfate
SMILESCCc1cccc(OS(=O)(=O)[O-])c1-c1ccccc1.[NH4+]
InChIInChI=1S/C14H14O4S.H3N/c1-2-11-9-6-10-13(18-19(15,16)17)14(11)12-7-4-3-5-8-12;/h3-10H,2H2,1H3,(H,15,16,17);1H3
InChIKeyFZQOJPOQVQOTIZ-UHFFFAOYSA-N
XLogP3.13
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze azanium (3-ethyl-2-phenylphenyl) sulfate 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

(3-butyl-2-phenylphenyl) hydrogen sulfate
CID 66641312
(2-ethylphenyl) ethanesulfonate
CID 141068945
1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene
CID 173308927
2-(3-methoxy-2-phenylphenyl)acetaldehyde
CID 88653150
3-ethyl-N,N-dihydroxy-2-phenylaniline
CID 150995923
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
(3-pentadecyl-2-phenylphenyl) hydrogen carbonate
CID 151877848
disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate
CID 66863421
potassium (4-phenylphenyl) sulfate
CID 102018803
(2,4-diethyl-3-phenylphenyl)methanamine
CID 174539213
1,2-diethyl-3,4,5,6-tetraphenylbenzene
CID 58012801
phenyl 2,3-diethylbenzenesulfonate
CID 154521454

Frequently Asked Questions

What is the IUPAC name of azanium (3-ethyl-2-phenylphenyl) sulfate?
The IUPAC name of azanium (3-ethyl-2-phenylphenyl) sulfate (CID 158190148) is azanium (3-ethyl-2-phenylphenyl) sulfate.
What is the SMILES notation for azanium (3-ethyl-2-phenylphenyl) sulfate?
The canonical SMILES for azanium (3-ethyl-2-phenylphenyl) sulfate is CCc1cccc(OS(=O)(=O)[O-])c1-c1ccccc1.[NH4+].
What is the InChIKey of azanium (3-ethyl-2-phenylphenyl) sulfate?
The InChIKey is FZQOJPOQVQOTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S.H3N/c1-2-11-9-6-10-13(18-19(15,16)17)14(11)12-7-4-3-5-8-12;/h3-10H,2H2,1H3,(H,15,16,17);1H3.
What are the key properties of azanium (3-ethyl-2-phenylphenyl) sulfate?
azanium (3-ethyl-2-phenylphenyl) sulfate has a molecular weight of 295.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (3-ethyl-2-phenylphenyl) sulfate is sourced from PubChem (CID 158190148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).