azanium 1-phenylprop-2-enylsulfanyl sulfate

C9H13NO4S2 — CID 18468866

IUPACazanium 1-phenylprop-2-enylsulfanyl sulfate
SMILESC=CC(SOS(=O)(=O)[O-])c1ccccc1.[NH4+]
InChIInChI=1S/C9H10O4S2.H3N/c1-2-9(14-13-15(10,11)12)8-6-4-3-5-7-8;/h2-7,9H,1H2,(H,10,11,12);1H3
InChIKeyXRBPBPMCQNMFCP-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.41
Rot. Bonds5

About azanium 1-phenylprop-2-enylsulfanyl sulfate

azanium 1-phenylprop-2-enylsulfanyl sulfate (PubChem CID 18468866) has the molecular formula C9H13NO4S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is azanium 1-phenylprop-2-enylsulfanyl sulfate.

Molecular Properties

Compound Nameazanium 1-phenylprop-2-enylsulfanyl sulfate
PubChem CID18468866
Molecular FormulaC9H13NO4S2
Molecular Weight263.34 g/mol
Exact Mass263.03
IUPAC Nameazanium 1-phenylprop-2-enylsulfanyl sulfate
SMILESC=CC(SOS(=O)(=O)[O-])c1ccccc1.[NH4+]
InChIInChI=1S/C9H10O4S2.H3N/c1-2-9(14-13-15(10,11)12)8-6-4-3-5-7-8;/h2-7,9H,1H2,(H,10,11,12);1H3
InChIKeyXRBPBPMCQNMFCP-UHFFFAOYSA-N
XLogP2.41
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[(1R)-1-phenylprop-2-enyl]sulfanylprop-2-enyl]benzene
CID 141305061
1-(1-phenylprop-2-enyldisulfanyl)prop-2-enylbenzene
CID 87154627
1-phenylprop-2-ene-1-sulfonic acid
CID 158794272
ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone
CID 102006743
sodium phenyl(prop-2-enoxy)methanesulfonate
CID 87934253
benzene;1-phenylprop-2-en-1-ol
CID 174884403
1-[2-(1-phenylprop-2-enoxy)ethylsulfanyl]prop-2-enylbenzene
CID 67821654
[(1R,2S)-1-ethenyl-2-phenylbut-3-enyl]benzene
CID 12573330
penta-1,4-dien-3-ylbenzene
CID 15879286
1-phenylbut-3-enyl hydrogen sulfate
CID 87479107
lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate
CID 67041651
2,2-diphenylacetic acid;3-prop-2-enoxyprop-1-ene
CID 174460969

Frequently Asked Questions

What is the IUPAC name of azanium 1-phenylprop-2-enylsulfanyl sulfate?
The IUPAC name of azanium 1-phenylprop-2-enylsulfanyl sulfate (CID 18468866) is azanium 1-phenylprop-2-enylsulfanyl sulfate.
What is the SMILES notation for azanium 1-phenylprop-2-enylsulfanyl sulfate?
The canonical SMILES for azanium 1-phenylprop-2-enylsulfanyl sulfate is C=CC(SOS(=O)(=O)[O-])c1ccccc1.[NH4+].
What is the InChIKey of azanium 1-phenylprop-2-enylsulfanyl sulfate?
The InChIKey is XRBPBPMCQNMFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S2.H3N/c1-2-9(14-13-15(10,11)12)8-6-4-3-5-7-8;/h2-7,9H,1H2,(H,10,11,12);1H3.
What are the key properties of azanium 1-phenylprop-2-enylsulfanyl sulfate?
azanium 1-phenylprop-2-enylsulfanyl sulfate has a molecular weight of 263.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1-phenylprop-2-enylsulfanyl sulfate is sourced from PubChem (CID 18468866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).