(3,4,5-trimethoxyphenyl) imidazole-1-sulfonate

C12H14N2O6S — CID 131845669

IUPAC(3,4,5-trimethoxyphenyl) imidazole-1-sulfonate
SMILESCOc1cc(OS(=O)(=O)n2ccnc2)cc(OC)c1OC
InChIInChI=1S/C12H14N2O6S/c1-17-10-6-9(7-11(18-2)12(10)19-3)20-21(15,16)14-5-4-13-8-14/h4-8H,1-3H3
InChIKeyGJQUWQVJFZQIEQ-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.08
Rot. Bonds6

About (3,4,5-trimethoxyphenyl) imidazole-1-sulfonate

(3,4,5-trimethoxyphenyl) imidazole-1-sulfonate (PubChem CID 131845669) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) imidazole-1-sulfonate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) imidazole-1-sulfonate
PubChem CID131845669
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name(3,4,5-trimethoxyphenyl) imidazole-1-sulfonate
SMILESCOc1cc(OS(=O)(=O)n2ccnc2)cc(OC)c1OC
InChIInChI=1S/C12H14N2O6S/c1-17-10-6-9(7-11(18-2)12(10)19-3)20-21(15,16)14-5-4-13-8-14/h4-8H,1-3H3
InChIKeyGJQUWQVJFZQIEQ-UHFFFAOYSA-N
XLogP1.08
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) imidazole-1-sulfonate?
The IUPAC name of (3,4,5-trimethoxyphenyl) imidazole-1-sulfonate (CID 131845669) is (3,4,5-trimethoxyphenyl) imidazole-1-sulfonate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) imidazole-1-sulfonate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) imidazole-1-sulfonate is COc1cc(OS(=O)(=O)n2ccnc2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl) imidazole-1-sulfonate?
The InChIKey is GJQUWQVJFZQIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-17-10-6-9(7-11(18-2)12(10)19-3)20-21(15,16)14-5-4-13-8-14/h4-8H,1-3H3.
What are the key properties of (3,4,5-trimethoxyphenyl) imidazole-1-sulfonate?
(3,4,5-trimethoxyphenyl) imidazole-1-sulfonate has a molecular weight of 314.32 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) imidazole-1-sulfonate is sourced from PubChem (CID 131845669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).