sodium tert-butyl oxido sulfate

C4H9NaO5S — CID 141117245

IUPACsodium tert-butyl oxido sulfate
SMILESCC(C)(C)OS(=O)(=O)O[O-].[Na+]
InChIInChI=1S/C4H10O5S.Na/c1-4(2,3)8-10(6,7)9-5;/h5H,1-3H3;/q;+1/p-1
InChIKeyFTKHABRYTBBNHC-UHFFFAOYSA-M
MW192.17 g/mol
LogP-3.66
Rot. Bonds2

About sodium tert-butyl oxido sulfate

sodium tert-butyl oxido sulfate (PubChem CID 141117245) has the molecular formula C4H9NaO5S and a molecular weight of 192.17 g/mol. Its IUPAC name is sodium tert-butyl oxido sulfate.

Molecular Properties

Compound Namesodium tert-butyl oxido sulfate
PubChem CID141117245
Molecular FormulaC4H9NaO5S
Molecular Weight192.17 g/mol
Exact Mass192.01
IUPAC Namesodium tert-butyl oxido sulfate
SMILESCC(C)(C)OS(=O)(=O)O[O-].[Na+]
InChIInChI=1S/C4H10O5S.Na/c1-4(2,3)8-10(6,7)9-5;/h5H,1-3H3;/q;+1/p-1
InChIKeyFTKHABRYTBBNHC-UHFFFAOYSA-M
XLogP-3.66
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-3.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium tert-butyl oxido sulfate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (2-methylpropan-2-yl)oxysulfonyloxy sulfate;silver
CID 175343710
sodium methanesulfonoperoxoate
CID 59815177
sodium;azane;tert-butyl hydrogen sulfate;hydride
CID 173398324
butan-2-yl tert-butyl sulfate
CID 88545574
tert-butyl phenyl sulfate
CID 87155545
tert-butyl N-methylsulfamate
CID 54077186
tert-butyl difluoromethanesulfonate
CID 175837942
tert-butyl trifluoromethanesulfonate;copper
CID 175096484
sodium 2-hydroxypropan-2-yl sulfate
CID 131635008
oxidooxysulfonyl sulfate;bis(tetramethylazanium)
CID 87252541
sodium;hydride;2-hydroperoxy-2-methylpropane;sulfuric acid
CID 173224228
ethyl-dimethyl-[(2-methylpropan-2-yl)oxy]-λ4-sulfane
CID 123823293

Frequently Asked Questions

What is the IUPAC name of sodium tert-butyl oxido sulfate?
The IUPAC name of sodium tert-butyl oxido sulfate (CID 141117245) is sodium tert-butyl oxido sulfate.
What is the SMILES notation for sodium tert-butyl oxido sulfate?
The canonical SMILES for sodium tert-butyl oxido sulfate is CC(C)(C)OS(=O)(=O)O[O-].[Na+].
What is the InChIKey of sodium tert-butyl oxido sulfate?
The InChIKey is FTKHABRYTBBNHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O5S.Na/c1-4(2,3)8-10(6,7)9-5;/h5H,1-3H3;/q;+1/p-1.
What are the key properties of sodium tert-butyl oxido sulfate?
sodium tert-butyl oxido sulfate has a molecular weight of 192.17 g/mol, XLogP of -3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tert-butyl oxido sulfate is sourced from PubChem (CID 141117245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).