2-methyloxane sulfamate

C6H14NO4S- — CID 22223465

IUPAC2-methyloxane sulfamate
SMILESCC1CCCCO1.NS(=O)(=O)[O-]
InChIInChI=1S/C6H12O.H3NO3S/c1-6-4-2-3-5-7-6;1-5(2,3)4/h6H,2-5H2,1H3;(H3,1,2,3,4)/p-1
InChIKeyCGZREJGYVINENY-UHFFFAOYSA-M
MW196.25 g/mol
LogP-0.02
Rot. Bonds

About 2-methyloxane sulfamate

2-methyloxane sulfamate (PubChem CID 22223465) has the molecular formula C6H14NO4S- and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-methyloxane sulfamate.

Molecular Properties

Compound Name2-methyloxane sulfamate
PubChem CID22223465
Molecular FormulaC6H14NO4S-
Molecular Weight196.25 g/mol
Exact Mass196.06
IUPAC Name2-methyloxane sulfamate
SMILESCC1CCCCO1.NS(=O)(=O)[O-]
InChIInChI=1S/C6H12O.H3NO3S/c1-6-4-2-3-5-7-6;1-5(2,3)4/h6H,2-5H2,1H3;(H3,1,2,3,4)/p-1
InChIKeyCGZREJGYVINENY-UHFFFAOYSA-M
XLogP-0.02
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.02
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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Frequently Asked Questions

What is the IUPAC name of 2-methyloxane sulfamate?
The IUPAC name of 2-methyloxane sulfamate (CID 22223465) is 2-methyloxane sulfamate.
What is the SMILES notation for 2-methyloxane sulfamate?
The canonical SMILES for 2-methyloxane sulfamate is CC1CCCCO1.NS(=O)(=O)[O-].
What is the InChIKey of 2-methyloxane sulfamate?
The InChIKey is CGZREJGYVINENY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O.H3NO3S/c1-6-4-2-3-5-7-6;1-5(2,3)4/h6H,2-5H2,1H3;(H3,1,2,3,4)/p-1.
What are the key properties of 2-methyloxane sulfamate?
2-methyloxane sulfamate has a molecular weight of 196.25 g/mol, XLogP of -0.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloxane sulfamate is sourced from PubChem (CID 22223465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).