sodium methylsulfanyl sulfate

CH3NaO4S2 — CID 87172296

IUPACsodium methylsulfanyl sulfate
SMILESCSOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/CH4O4S2.Na/c1-6-5-7(2,3)4;/h1H3,(H,2,3,4);/q;+1/p-1
InChIKeyQFDLCEKJAIWCPX-UHFFFAOYSA-M
MW166.15 g/mol
LogP-3.25
Rot. Bonds2

About sodium methylsulfanyl sulfate

sodium methylsulfanyl sulfate (PubChem CID 87172296) has the molecular formula CH3NaO4S2 and a molecular weight of 166.15 g/mol. Its IUPAC name is sodium methylsulfanyl sulfate.

Molecular Properties

Compound Namesodium methylsulfanyl sulfate
PubChem CID87172296
Molecular FormulaCH3NaO4S2
Molecular Weight166.15 g/mol
Exact Mass165.94
IUPAC Namesodium methylsulfanyl sulfate
SMILESCSOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/CH4O4S2.Na/c1-6-5-7(2,3)4;/h1H3,(H,2,3,4);/q;+1/p-1
InChIKeyQFDLCEKJAIWCPX-UHFFFAOYSA-M
XLogP-3.25
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 5-3.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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disodium;sulfate;hydrofluoride
CID 158781826
lead(2+);stibane;sulfate
CID 175316158
trisodium;bromide;sulfate
CID 173076247

Frequently Asked Questions

What is the IUPAC name of sodium methylsulfanyl sulfate?
The IUPAC name of sodium methylsulfanyl sulfate (CID 87172296) is sodium methylsulfanyl sulfate.
What is the SMILES notation for sodium methylsulfanyl sulfate?
The canonical SMILES for sodium methylsulfanyl sulfate is CSOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium methylsulfanyl sulfate?
The InChIKey is QFDLCEKJAIWCPX-UHFFFAOYSA-M. The full InChI is InChI=1S/CH4O4S2.Na/c1-6-5-7(2,3)4;/h1H3,(H,2,3,4);/q;+1/p-1.
What are the key properties of sodium methylsulfanyl sulfate?
sodium methylsulfanyl sulfate has a molecular weight of 166.15 g/mol, XLogP of -3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium methylsulfanyl sulfate is sourced from PubChem (CID 87172296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).