2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride

C11H14ClN3O4S — CID 45265221

IUPAC2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride
SMILESCl.NS(=O)(=O)OCCOc1cccc(-n2ccnc2)c1
InChIInChI=1S/C11H13N3O4S.ClH/c12-19(15,16)18-7-6-17-11-3-1-2-10(8-11)14-5-4-13-9-14;/h1-5,8-9H,6-7H2,(H2,12,15,16);1H
InChIKeyUZHUKLOQJIOVRC-UHFFFAOYSA-N
MW319.77 g/mol
LogP0.89
Rot. Bonds6

About 2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride

2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride (PubChem CID 45265221) has the molecular formula C11H14ClN3O4S and a molecular weight of 319.77 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride.

Molecular Properties

Compound Name2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride
PubChem CID45265221
Molecular FormulaC11H14ClN3O4S
Molecular Weight319.77 g/mol
Exact Mass319.04
IUPAC Name2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride
SMILESCl.NS(=O)(=O)OCCOc1cccc(-n2ccnc2)c1
InChIInChI=1S/C11H13N3O4S.ClH/c12-19(15,16)18-7-6-17-11-3-1-2-10(8-11)14-5-4-13-9-14;/h1-5,8-9H,6-7H2,(H2,12,15,16);1H
InChIKeyUZHUKLOQJIOVRC-UHFFFAOYSA-N
XLogP0.89
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride?
The IUPAC name of 2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride (CID 45265221) is 2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride.
What is the SMILES notation for 2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride?
The canonical SMILES for 2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride is Cl.NS(=O)(=O)OCCOc1cccc(-n2ccnc2)c1.
What is the InChIKey of 2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride?
The InChIKey is UZHUKLOQJIOVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S.ClH/c12-19(15,16)18-7-6-17-11-3-1-2-10(8-11)14-5-4-13-9-14;/h1-5,8-9H,6-7H2,(H2,12,15,16);1H.
What are the key properties of 2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride?
2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride has a molecular weight of 319.77 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylphenoxy)ethyl sulfamate;hydrochloride is sourced from PubChem (CID 45265221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).