trisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate

C5H9Na3O9S3 — CID 59771557

IUPACtrisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate
SMILESO=S(=O)([O-])CCC(CCSOO[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H12O9S3.3Na/c6-13-14-15-3-1-5(17(10,11)12)2-4-16(7,8)9;;;/h5-6H,1-4H2,(H,7,8,9)(H,10,11,12);;;/q;3*+1/p-3
InChIKeyNFQMQXNAKJKQLG-UHFFFAOYSA-K
MW378.29 g/mol
LogP-10.89
Rot. Bonds9

About trisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate

trisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate (PubChem CID 59771557) has the molecular formula C5H9Na3O9S3 and a molecular weight of 378.29 g/mol. Its IUPAC name is trisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate.

Molecular Properties

Compound Nametrisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate
PubChem CID59771557
Molecular FormulaC5H9Na3O9S3
Molecular Weight378.29 g/mol
Exact Mass377.91
IUPAC Nametrisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate
SMILESO=S(=O)([O-])CCC(CCSOO[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H12O9S3.3Na/c6-13-14-15-3-1-5(17(10,11)12)2-4-16(7,8)9;;;/h5-6H,1-4H2,(H,7,8,9)(H,10,11,12);;;/q;3*+1/p-3
InChIKeyNFQMQXNAKJKQLG-UHFFFAOYSA-K
XLogP-10.89
TPSA155.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 5-10.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze trisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate?
The IUPAC name of trisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate (CID 59771557) is trisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate.
What is the SMILES notation for trisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate?
The canonical SMILES for trisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate is O=S(=O)([O-])CCC(CCSOO[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate?
The InChIKey is NFQMQXNAKJKQLG-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H12O9S3.3Na/c6-13-14-15-3-1-5(17(10,11)12)2-4-16(7,8)9;;;/h5-6H,1-4H2,(H,7,8,9)(H,10,11,12);;;/q;3*+1/p-3.
What are the key properties of trisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate?
trisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate has a molecular weight of 378.29 g/mol, XLogP of -10.89, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate is sourced from PubChem (CID 59771557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).