trimethyl 4-sulfanylbenzene-1,2,3-trisulfonate

C9H12O9S4 — CID 141424605

IUPACtrimethyl 4-sulfanylbenzene-1,2,3-trisulfonate
SMILESCOS(=O)(=O)c1ccc(S)c(S(=O)(=O)OC)c1S(=O)(=O)OC
InChIInChI=1S/C9H12O9S4/c1-16-20(10,11)7-5-4-6(19)8(21(12,13)17-2)9(7)22(14,15)18-3/h4-5,19H,1-3H3
InChIKeyQDYKCMKGIAUEEP-UHFFFAOYSA-N
MW392.45 g/mol
LogP-0.02
Rot. Bonds6

About trimethyl 4-sulfanylbenzene-1,2,3-trisulfonate

trimethyl 4-sulfanylbenzene-1,2,3-trisulfonate (PubChem CID 141424605) has the molecular formula C9H12O9S4 and a molecular weight of 392.45 g/mol. Its IUPAC name is trimethyl 4-sulfanylbenzene-1,2,3-trisulfonate.

Molecular Properties

Compound Nametrimethyl 4-sulfanylbenzene-1,2,3-trisulfonate
PubChem CID141424605
Molecular FormulaC9H12O9S4
Molecular Weight392.45 g/mol
Exact Mass391.94
IUPAC Nametrimethyl 4-sulfanylbenzene-1,2,3-trisulfonate
SMILESCOS(=O)(=O)c1ccc(S)c(S(=O)(=O)OC)c1S(=O)(=O)OC
InChIInChI=1S/C9H12O9S4/c1-16-20(10,11)7-5-4-6(19)8(21(12,13)17-2)9(7)22(14,15)18-3/h4-5,19H,1-3H3
InChIKeyQDYKCMKGIAUEEP-UHFFFAOYSA-N
XLogP-0.02
TPSA130.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

trimethyl 2-sulfanylbenzene-1,3,5-trisulfonate;zinc
CID 162139474
methyl 3-amino-4-sulfanylbenzenesulfonate
CID 22351666
methyl 4-fluoro-2-methylbenzenesulfonate
CID 117037987
methyl 2-methylsulfanyl-4-propylbenzenesulfonate
CID 175409882
methyl 2-chloro-4-fluorobenzenesulfonate
CID 89056291
methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate
CID 139246291
methyl 4-fluoro-1H-indole-5-sulfonate
CID 139901256
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl 2,3,5,6-tetramethylbenzenesulfonate
CID 13310201
methyl 4-formyl-1H-indole-5-sulfonate
CID 139901266
bis(2-methoxysulfonylphenyl)-methylsulfanylphosphanium;hexafluoroantimony(1-)
CID 175116621
calcium;hydride;2-methoxysulfonylbenzenesulfonic acid
CID 175368387

Frequently Asked Questions

What is the IUPAC name of trimethyl 4-sulfanylbenzene-1,2,3-trisulfonate?
The IUPAC name of trimethyl 4-sulfanylbenzene-1,2,3-trisulfonate (CID 141424605) is trimethyl 4-sulfanylbenzene-1,2,3-trisulfonate.
What is the SMILES notation for trimethyl 4-sulfanylbenzene-1,2,3-trisulfonate?
The canonical SMILES for trimethyl 4-sulfanylbenzene-1,2,3-trisulfonate is COS(=O)(=O)c1ccc(S)c(S(=O)(=O)OC)c1S(=O)(=O)OC.
What is the InChIKey of trimethyl 4-sulfanylbenzene-1,2,3-trisulfonate?
The InChIKey is QDYKCMKGIAUEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O9S4/c1-16-20(10,11)7-5-4-6(19)8(21(12,13)17-2)9(7)22(14,15)18-3/h4-5,19H,1-3H3.
What are the key properties of trimethyl 4-sulfanylbenzene-1,2,3-trisulfonate?
trimethyl 4-sulfanylbenzene-1,2,3-trisulfonate has a molecular weight of 392.45 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 4-sulfanylbenzene-1,2,3-trisulfonate is sourced from PubChem (CID 141424605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).