potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate

C13H11KO6S2 — CID 118523324

IUPACpotassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1cccc(CC2COc3cscc3O2)c1O.[K+]
InChIInChI=1S/C13H12O6S2.K/c14-13-8(2-1-3-12(13)21(15,16)17)4-9-5-18-10-6-20-7-11(10)19-9;/h1-3,6-7,9,14H,4-5H2,(H,15,16,17);/q;+1/p-1
InChIKeyGUOXRSFBVOKBLM-UHFFFAOYSA-M
MW366.46 g/mol
LogP-1.26
Rot. Bonds3

About potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate

potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate (PubChem CID 118523324) has the molecular formula C13H11KO6S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate.

Molecular Properties

Compound Namepotassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate
PubChem CID118523324
Molecular FormulaC13H11KO6S2
Molecular Weight366.46 g/mol
Exact Mass365.96
IUPAC Namepotassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1cccc(CC2COc3cscc3O2)c1O.[K+]
InChIInChI=1S/C13H12O6S2.K/c14-13-8(2-1-3-12(13)21(15,16)17)4-9-5-18-10-6-20-7-11(10)19-9;/h1-3,6-7,9,14H,4-5H2,(H,15,16,17);/q;+1/p-1
InChIKeyGUOXRSFBVOKBLM-UHFFFAOYSA-M
XLogP-1.26
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid
CID 118522969
potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate
CID 118522898
sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate
CID 118523278
azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate
CID 118523312
potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate
CID 118523113
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl hydrogen carbonate
CID 142879820
1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-N,N-dimethylmethanamine
CID 140918488
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-amine
CID 139489964
2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium
CID 118523163
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid
CID 118522915
3-(2-ethyl-6-methylanilino)-2,3-dihydro-1-benzofuran-6-ol
CID 60924790
azanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate
CID 118523049

Frequently Asked Questions

What is the IUPAC name of potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate?
The IUPAC name of potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate (CID 118523324) is potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate.
What is the SMILES notation for potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate?
The canonical SMILES for potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate is O=S(=O)([O-])c1cccc(CC2COc3cscc3O2)c1O.[K+].
What is the InChIKey of potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate?
The InChIKey is GUOXRSFBVOKBLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12O6S2.K/c14-13-8(2-1-3-12(13)21(15,16)17)4-9-5-18-10-6-20-7-11(10)19-9;/h1-3,6-7,9,14H,4-5H2,(H,15,16,17);/q;+1/p-1.
What are the key properties of potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate?
potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate has a molecular weight of 366.46 g/mol, XLogP of -1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate is sourced from PubChem (CID 118523324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).