sodium sulfosulfanylcarbonyloxymethylbenzene

C8H8NaO5S2+ — CID 54598666

IUPACsodium sulfosulfanylcarbonyloxymethylbenzene
SMILESO=C(OCc1ccccc1)SS(=O)(=O)O.[Na+]
InChIInChI=1S/C8H8O5S2.Na/c9-8(14-15(10,11)12)13-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,11,12);/q;+1
InChIKeyIJJHWLZCAZIABI-UHFFFAOYSA-N
MW271.27 g/mol
LogP-1.14
Rot. Bonds3

About sodium sulfosulfanylcarbonyloxymethylbenzene

sodium sulfosulfanylcarbonyloxymethylbenzene (PubChem CID 54598666) has the molecular formula C8H8NaO5S2+ and a molecular weight of 271.27 g/mol. Its IUPAC name is sodium sulfosulfanylcarbonyloxymethylbenzene.

Molecular Properties

Compound Namesodium sulfosulfanylcarbonyloxymethylbenzene
PubChem CID54598666
Molecular FormulaC8H8NaO5S2+
Molecular Weight271.27 g/mol
Exact Mass270.97
IUPAC Namesodium sulfosulfanylcarbonyloxymethylbenzene
SMILESO=C(OCc1ccccc1)SS(=O)(=O)O.[Na+]
InChIInChI=1S/C8H8O5S2.Na/c9-8(14-15(10,11)12)13-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,11,12);/q;+1
InChIKeyIJJHWLZCAZIABI-UHFFFAOYSA-N
XLogP-1.14
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze sodium sulfosulfanylcarbonyloxymethylbenzene 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

sulfonatosulfanylcarbonyloxymethylbenzene
CID 5048385
benzyl benzoate
CID 2345
CID 174906307
CID 174906307
2-phenylmethoxyprop-2-enoic acid
CID 14954752
benzyl cyclopentylsulfanylformate
CID 156510763
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl hydrogen sulfate
CID 20818
benzyl carbonochloridate
CID 10387
benzyl acetate
CID 8785
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440

Frequently Asked Questions

What is the IUPAC name of sodium sulfosulfanylcarbonyloxymethylbenzene?
The IUPAC name of sodium sulfosulfanylcarbonyloxymethylbenzene (CID 54598666) is sodium sulfosulfanylcarbonyloxymethylbenzene.
What is the SMILES notation for sodium sulfosulfanylcarbonyloxymethylbenzene?
The canonical SMILES for sodium sulfosulfanylcarbonyloxymethylbenzene is O=C(OCc1ccccc1)SS(=O)(=O)O.[Na+].
What is the InChIKey of sodium sulfosulfanylcarbonyloxymethylbenzene?
The InChIKey is IJJHWLZCAZIABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5S2.Na/c9-8(14-15(10,11)12)13-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,11,12);/q;+1.
What are the key properties of sodium sulfosulfanylcarbonyloxymethylbenzene?
sodium sulfosulfanylcarbonyloxymethylbenzene has a molecular weight of 271.27 g/mol, XLogP of -1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium sulfosulfanylcarbonyloxymethylbenzene is sourced from PubChem (CID 54598666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).