trimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc

C9H12O9S4Zn2 — CID 162139474

IUPACtrimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc
SMILESCOS(=O)(=O)c1cc(S(=O)(=O)OC)c(S)c(S(=O)(=O)OC)c1.[Zn].[Zn]
InChIInChI=1S/C9H12O9S4.2Zn/c1-16-20(10,11)6-4-7(21(12,13)17-2)9(19)8(5-6)22(14,15)18-3;;/h4-5,19H,1-3H3;;
InChIKeyZJSSZLNRDUDOFM-UHFFFAOYSA-N
MW523.23 g/mol
LogP-0.02
Rot. Bonds6

About trimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc

trimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc (PubChem CID 162139474) has the molecular formula C9H12O9S4Zn2 and a molecular weight of 523.23 g/mol. Its IUPAC name is trimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc.

Molecular Properties

Compound Nametrimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc
PubChem CID162139474
Molecular FormulaC9H12O9S4Zn2
Molecular Weight523.23 g/mol
Exact Mass519.79
IUPAC Nametrimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc
SMILESCOS(=O)(=O)c1cc(S(=O)(=O)OC)c(S)c(S(=O)(=O)OC)c1.[Zn].[Zn]
InChIInChI=1S/C9H12O9S4.2Zn/c1-16-20(10,11)6-4-7(21(12,13)17-2)9(19)8(5-6)22(14,15)18-3;;/h4-5,19H,1-3H3;;
InChIKeyZJSSZLNRDUDOFM-UHFFFAOYSA-N
XLogP-0.02
TPSA130.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl 4-sulfanylbenzene-1,2,3-trisulfonate
CID 141424605
dimethyl benzene-1,3-disulfonate
CID 19918774
methyl 4-hydroxy-3,5-dimethylbenzenesulfonate
CID 130033670
methyl 3-amino-4-sulfanylbenzenesulfonate
CID 22351666
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl 4-fluoro-2-methylbenzenesulfonate
CID 117037987
dimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate
CID 135297196
methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate
CID 139246291
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 2,3,5,6-tetramethylbenzenesulfonate
CID 13310201
methyl 4-chlorosulfonylbenzenesulfonate
CID 87295190

Frequently Asked Questions

What is the IUPAC name of trimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc?
The IUPAC name of trimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc (CID 162139474) is trimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc.
What is the SMILES notation for trimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc?
The canonical SMILES for trimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc is COS(=O)(=O)c1cc(S(=O)(=O)OC)c(S)c(S(=O)(=O)OC)c1.[Zn].[Zn].
What is the InChIKey of trimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc?
The InChIKey is ZJSSZLNRDUDOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O9S4.2Zn/c1-16-20(10,11)6-4-7(21(12,13)17-2)9(19)8(5-6)22(14,15)18-3;;/h4-5,19H,1-3H3;;.
What are the key properties of trimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc?
trimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc has a molecular weight of 523.23 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc is sourced from PubChem (CID 162139474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).