sodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

C12H17Br2NaO6P2S2 — CID 173452462

IUPACsodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESBrc1ccccc1.Brc1ccccc1.OP(O)(O)=S.OP(O)(O)=S.[H-].[Na+]
InChIInChI=1S/2C6H5Br.Na.2H3O3PS.H/c2*7-6-4-2-1-3-5-6;;2*1-4(2,3)5;/h2*1-5H;;2*(H3,1,2,3,5);/q;;+1;;;-1
InChIKeyBZUAGFGGHAFVPI-UHFFFAOYSA-N
MW566.14 g/mol
LogP0.39
Rot. Bonds

About sodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

sodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (PubChem CID 173452462) has the molecular formula C12H17Br2NaO6P2S2 and a molecular weight of 566.14 g/mol. Its IUPAC name is sodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane).

Molecular Properties

Compound Namesodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
PubChem CID173452462
Molecular FormulaC12H17Br2NaO6P2S2
Molecular Weight566.14 g/mol
Exact Mass563.82
IUPAC Namesodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESBrc1ccccc1.Brc1ccccc1.OP(O)(O)=S.OP(O)(O)=S.[H-].[Na+]
InChIInChI=1S/2C6H5Br.Na.2H3O3PS.H/c2*7-6-4-2-1-3-5-6;;2*1-4(2,3)5;/h2*1-5H;;2*(H3,1,2,3,5);/q;;+1;;;-1
InChIKeyBZUAGFGGHAFVPI-UHFFFAOYSA-N
XLogP0.39
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.14
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The IUPAC name of sodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (CID 173452462) is sodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane).
What is the SMILES notation for sodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The canonical SMILES for sodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is Brc1ccccc1.Brc1ccccc1.OP(O)(O)=S.OP(O)(O)=S.[H-].[Na+].
What is the InChIKey of sodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The InChIKey is BZUAGFGGHAFVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5Br.Na.2H3O3PS.H/c2*7-6-4-2-1-3-5-6;;2*1-4(2,3)5;/h2*1-5H;;2*(H3,1,2,3,5);/q;;+1;;;-1.
What are the key properties of sodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
sodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane) has a molecular weight of 566.14 g/mol, XLogP of 0.39, 0 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bromobenzene;hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is sourced from PubChem (CID 173452462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).