oxepine sulfamate

C6H8NO4S- — CID 22347807

IUPACoxepine sulfamate
SMILESC1=CC=COC=C1.NS(=O)(=O)[O-]
InChIInChI=1S/C6H6O.H3NO3S/c1-2-4-6-7-5-3-1;1-5(2,3)4/h1-6H;(H3,1,2,3,4)/p-1
InChIKeyUBMGPCVQLGUQDM-UHFFFAOYSA-M
MW190.20 g/mol
LogP0.01
Rot. Bonds

About oxepine sulfamate

oxepine sulfamate (PubChem CID 22347807) has the molecular formula C6H8NO4S- and a molecular weight of 190.20 g/mol. Its IUPAC name is oxepine sulfamate.

Molecular Properties

Compound Nameoxepine sulfamate
PubChem CID22347807
Molecular FormulaC6H8NO4S-
Molecular Weight190.20 g/mol
Exact Mass190.02
IUPAC Nameoxepine sulfamate
SMILESC1=CC=COC=C1.NS(=O)(=O)[O-]
InChIInChI=1S/C6H6O.H3NO3S/c1-2-4-6-7-5-3-1;1-5(2,3)4/h1-6H;(H3,1,2,3,4)/p-1
InChIKeyUBMGPCVQLGUQDM-UHFFFAOYSA-M
XLogP0.01
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nickel(2+);disulfamate;hexahydrate
CID 139665269
azanide;nickel(2+);sulfamate
CID 174833481
cobalt(2+);nickel(2+);tetrasulfamate
CID 160768956
ethane;oxepine
CID 91237012
silver;azane;sulfamate
CID 159760884
cobalt(2+) disulfamate
CID 26398
dichloronickel;nickel(2+);disulfamate
CID 161475993
nickel(2+);cyanide;sulfamate
CID 160755995
indium(3+);lead(2+);pentasulfamate
CID 160881617
cobalt(2+);nickel;disulfamate
CID 173214745
sodium;azane;sulfamate;hydrochloride
CID 175097549
bis(nickel(2+));sulfamic acid;disulfate
CID 157251351

Frequently Asked Questions

What is the IUPAC name of oxepine sulfamate?
The IUPAC name of oxepine sulfamate (CID 22347807) is oxepine sulfamate.
What is the SMILES notation for oxepine sulfamate?
The canonical SMILES for oxepine sulfamate is C1=CC=COC=C1.NS(=O)(=O)[O-].
What is the InChIKey of oxepine sulfamate?
The InChIKey is UBMGPCVQLGUQDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O.H3NO3S/c1-2-4-6-7-5-3-1;1-5(2,3)4/h1-6H;(H3,1,2,3,4)/p-1.
What are the key properties of oxepine sulfamate?
oxepine sulfamate has a molecular weight of 190.20 g/mol, XLogP of 0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxepine sulfamate is sourced from PubChem (CID 22347807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).