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'}

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Related Compounds

tetrasodium;heptane-1,3-disulfonate
CID 58052974
2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate
CID 58716171
tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate)
CID 140515309
sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate
CID 175397530
lithium 3-methylbutane-1-sulfonate
CID 122481809
4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate
CID 23382747
dilithium;ethane-1,2-disulfonate
CID 87246309
tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 21365548
bis(3-methylbutane-1-sulfonate);nickel(2+)
CID 18692785
disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate
CID 58683177
strontium ethane-1,2-disulfonate
CID 87366284
ethane-1,2-disulfonate;silver
CID 87079782

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).