dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate

C11H13NO5S2 — CID 135082776

IUPACdimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate
SMILESC[N+](C)=c1oc(-c2ccccc2)cs1.O=S(=O)([O-])O
InChIInChI=1S/C11H12NOS.H2O4S/c1-12(2)11-13-10(8-14-11)9-6-4-3-5-7-9;1-5(2,3)4/h3-8H,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyIEXXJSDDTDECCS-UHFFFAOYSA-M
MW303.36 g/mol
LogP1.04
Rot. Bonds1

About dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate

dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate (PubChem CID 135082776) has the molecular formula C11H13NO5S2 and a molecular weight of 303.36 g/mol. Its IUPAC name is dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate.

Molecular Properties

Compound Namedimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate
PubChem CID135082776
Molecular FormulaC11H13NO5S2
Molecular Weight303.36 g/mol
Exact Mass303.02
IUPAC Namedimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate
SMILESC[N+](C)=c1oc(-c2ccccc2)cs1.O=S(=O)([O-])O
InChIInChI=1S/C11H12NOS.H2O4S/c1-12(2)11-13-10(8-14-11)9-6-4-3-5-7-9;1-5(2,3)4/h3-8H,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyIEXXJSDDTDECCS-UHFFFAOYSA-M
XLogP1.04
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate?
The IUPAC name of dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate (CID 135082776) is dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate.
What is the SMILES notation for dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate?
The canonical SMILES for dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate is C[N+](C)=c1oc(-c2ccccc2)cs1.O=S(=O)([O-])O.
What is the InChIKey of dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate?
The InChIKey is IEXXJSDDTDECCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12NOS.H2O4S/c1-12(2)11-13-10(8-14-11)9-6-4-3-5-7-9;1-5(2,3)4/h3-8H,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate?
dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate has a molecular weight of 303.36 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate is sourced from PubChem (CID 135082776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).