2-nitrosulfonyloxyoctane

C8H17NO5S — CID 174611671

IUPAC2-nitrosulfonyloxyoctane
SMILESCCCCCCC(C)OS(=O)(=O)[N+](=O)[O-]
InChIInChI=1S/C8H17NO5S/c1-3-4-5-6-7-8(2)14-15(12,13)9(10)11/h8H,3-7H2,1-2H3
InChIKeyARUBBDFCXBVURO-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.88
Rot. Bonds8

About 2-nitrosulfonyloxyoctane

2-nitrosulfonyloxyoctane (PubChem CID 174611671) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-nitrosulfonyloxyoctane.

Molecular Properties

Compound Name2-nitrosulfonyloxyoctane
PubChem CID174611671
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name2-nitrosulfonyloxyoctane
SMILESCCCCCCC(C)OS(=O)(=O)[N+](=O)[O-]
InChIInChI=1S/C8H17NO5S/c1-3-4-5-6-7-8(2)14-15(12,13)9(10)11/h8H,3-7H2,1-2H3
InChIKeyARUBBDFCXBVURO-UHFFFAOYSA-N
XLogP1.88
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

potassium octan-2-yl sulfate
CID 101286744
azanium dodecan-2-yl sulfate
CID 141333110
octan-2-yl ethanesulfonate
CID 89439714
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
heptan-2-yl ethanesulfonate
CID 89439773
[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
CID 124524473
[(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane
CID 124674172
di(octan-2-yloxy)-oxoazanium
CID 57229346
N-dodecan-2-yloxysulfonylcarbamate
CID 19796839
2-nitropentadecane
CID 87201105
di(heptan-2-yloxy)-oxoazanium
CID 57155289
9-nitrooctadecane
CID 87201118

Frequently Asked Questions

What is the IUPAC name of 2-nitrosulfonyloxyoctane?
The IUPAC name of 2-nitrosulfonyloxyoctane (CID 174611671) is 2-nitrosulfonyloxyoctane.
What is the SMILES notation for 2-nitrosulfonyloxyoctane?
The canonical SMILES for 2-nitrosulfonyloxyoctane is CCCCCCC(C)OS(=O)(=O)[N+](=O)[O-].
What is the InChIKey of 2-nitrosulfonyloxyoctane?
The InChIKey is ARUBBDFCXBVURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S/c1-3-4-5-6-7-8(2)14-15(12,13)9(10)11/h8H,3-7H2,1-2H3.
What are the key properties of 2-nitrosulfonyloxyoctane?
2-nitrosulfonyloxyoctane has a molecular weight of 239.29 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrosulfonyloxyoctane is sourced from PubChem (CID 174611671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).