pentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate

C6HNa5O10S6 — CID 161072480

IUPACpentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate
SMILESO=S([O-])c1c(S)c(S(=O)[O-])c(S(=O)[O-])c(S(=O)[O-])c1S(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H6O10S6.5Na/c7-18(8)2-1(17)3(19(9)10)5(21(13)14)6(22(15)16)4(2)20(11)12;;;;;/h17H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16);;;;;/q;5*+1/p-5
InChIKeyUEVMAGDKIVIDRS-UHFFFAOYSA-I
MW540.42 g/mol
LogP-16.81
Rot. Bonds5

About pentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate

pentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate (PubChem CID 161072480) has the molecular formula C6HNa5O10S6 and a molecular weight of 540.42 g/mol. Its IUPAC name is pentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate.

Molecular Properties

Compound Namepentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate
PubChem CID161072480
Molecular FormulaC6HNa5O10S6
Molecular Weight540.42 g/mol
Exact Mass539.74
IUPAC Namepentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate
SMILESO=S([O-])c1c(S)c(S(=O)[O-])c(S(=O)[O-])c(S(=O)[O-])c1S(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H6O10S6.5Na/c7-18(8)2-1(17)3(19(9)10)5(21(13)14)6(22(15)16)4(2)20(11)12;;;;;/h17H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16);;;;;/q;5*+1/p-5
InChIKeyUEVMAGDKIVIDRS-UHFFFAOYSA-I
XLogP-16.81
TPSA200.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.42
LogP ≤ 5-16.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate?
The IUPAC name of pentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate (CID 161072480) is pentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate.
What is the SMILES notation for pentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate?
The canonical SMILES for pentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate is O=S([O-])c1c(S)c(S(=O)[O-])c(S(=O)[O-])c(S(=O)[O-])c1S(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate?
The InChIKey is UEVMAGDKIVIDRS-UHFFFAOYSA-I. The full InChI is InChI=1S/C6H6O10S6.5Na/c7-18(8)2-1(17)3(19(9)10)5(21(13)14)6(22(15)16)4(2)20(11)12;;;;;/h17H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16);;;;;/q;5*+1/p-5.
What are the key properties of pentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate?
pentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate has a molecular weight of 540.42 g/mol, XLogP of -16.81, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;6-sulfanylbenzene-1,2,3,4,5-pentasulfinate is sourced from PubChem (CID 161072480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).