sodium pentylsulfanyl sulfate

C5H11NaO4S2 — CID 23683265

IUPACsodium pentylsulfanyl sulfate
SMILESCCCCCSOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O4S2.Na/c1-2-3-4-5-10-9-11(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyHRFBRZISNODICW-UHFFFAOYSA-M
MW222.26 g/mol
LogP-1.69
Rot. Bonds6

About sodium pentylsulfanyl sulfate

sodium pentylsulfanyl sulfate (PubChem CID 23683265) has the molecular formula C5H11NaO4S2 and a molecular weight of 222.26 g/mol. Its IUPAC name is sodium pentylsulfanyl sulfate.

Molecular Properties

Compound Namesodium pentylsulfanyl sulfate
PubChem CID23683265
Molecular FormulaC5H11NaO4S2
Molecular Weight222.26 g/mol
Exact Mass222.00
IUPAC Namesodium pentylsulfanyl sulfate
SMILESCCCCCSOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O4S2.Na/c1-2-3-4-5-10-9-11(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyHRFBRZISNODICW-UHFFFAOYSA-M
XLogP-1.69
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
1-hydroperoxysulfanyloctane diphosphate
CID 22766196
sodium;pentane-1-sulfonate;hydrate
CID 23693099
sodium dodecane-1-sulfonate
CID 23665726
sodium;benzene;1-sulfonatosulfanyldodecane
CID 174431754
sodium pentadecyl sulfate
CID 23700089
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
potassium 1-sulfonatosulfanyldodecane
CID 23710489

Frequently Asked Questions

What is the IUPAC name of sodium pentylsulfanyl sulfate?
The IUPAC name of sodium pentylsulfanyl sulfate (CID 23683265) is sodium pentylsulfanyl sulfate.
What is the SMILES notation for sodium pentylsulfanyl sulfate?
The canonical SMILES for sodium pentylsulfanyl sulfate is CCCCCSOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium pentylsulfanyl sulfate?
The InChIKey is HRFBRZISNODICW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O4S2.Na/c1-2-3-4-5-10-9-11(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium pentylsulfanyl sulfate?
sodium pentylsulfanyl sulfate has a molecular weight of 222.26 g/mol, XLogP of -1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium pentylsulfanyl sulfate is sourced from PubChem (CID 23683265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).