2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate

C10H17NO7S2 — CID 87827133

IUPAC2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate
SMILESCOC1=C(N)CC(C)(S(=O)(=O)CCOS(=O)(=O)O)C=C1
InChIInChI=1S/C10H17NO7S2/c1-10(4-3-9(17-2)8(11)7-10)19(12,13)6-5-18-20(14,15)16/h3-4H,5-7,11H2,1-2H3,(H,14,15,16)
InChIKeyYKAFUDZNIYAFOC-UHFFFAOYSA-N
MW327.38 g/mol
LogP-0.24
Rot. Bonds6

About 2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate

2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate (PubChem CID 87827133) has the molecular formula C10H17NO7S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate
PubChem CID87827133
Molecular FormulaC10H17NO7S2
Molecular Weight327.38 g/mol
Exact Mass327.04
IUPAC Name2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate
SMILESCOC1=C(N)CC(C)(S(=O)(=O)CCOS(=O)(=O)O)C=C1
InChIInChI=1S/C10H17NO7S2/c1-10(4-3-9(17-2)8(11)7-10)19(12,13)6-5-18-20(14,15)16/h3-4H,5-7,11H2,1-2H3,(H,14,15,16)
InChIKeyYKAFUDZNIYAFOC-UHFFFAOYSA-N
XLogP-0.24
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate (CID 87827133) is 2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate is COC1=C(N)CC(C)(S(=O)(=O)CCOS(=O)(=O)O)C=C1.
What is the InChIKey of 2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate?
The InChIKey is YKAFUDZNIYAFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO7S2/c1-10(4-3-9(17-2)8(11)7-10)19(12,13)6-5-18-20(14,15)16/h3-4H,5-7,11H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate?
2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate has a molecular weight of 327.38 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 87827133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).