potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate

C14H14KNO5S2 — CID 118522898

IUPACpotassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate
SMILESCN(CC1COc2cscc2O1)c1cccc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C14H15NO5S2.K/c1-15(10-3-2-4-12(5-10)22(16,17)18)6-11-7-19-13-8-21-9-14(13)20-11;/h2-5,8-9,11H,6-7H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyRWYYBZBOEAFYAI-UHFFFAOYSA-M
MW379.50 g/mol
LogP-1.07
Rot. Bonds4

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

potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate (PubChem CID 118522898) has the molecular formula C14H14KNO5S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate.

Molecular Properties

Compound Namepotassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate
PubChem CID118522898
Molecular FormulaC14H14KNO5S2
Molecular Weight379.50 g/mol
Exact Mass379.00
IUPAC Namepotassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate
SMILESCN(CC1COc2cscc2O1)c1cccc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C14H15NO5S2.K/c1-15(10-3-2-4-12(5-10)22(16,17)18)6-11-7-19-13-8-21-9-14(13)20-11;/h2-5,8-9,11H,6-7H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyRWYYBZBOEAFYAI-UHFFFAOYSA-M
XLogP-1.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate with MolForge

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Related Compounds

3-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonic acid
CID 118522894
3-[2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid
CID 118522899
3-[2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonic acid
CID 118522913
Sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate
CID 118522946
Potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate
CID 118522980
Potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate
CID 118522989
4-[2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid
CID 118522990
Potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate
CID 118522993
Azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate
CID 118523004
4-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonic acid
CID 118523005
Sodium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate
CID 118523041
Sodium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate
CID 118523058

Frequently Asked Questions

What is the IUPAC name of potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate?
The IUPAC name of potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate (CID 118522898) is potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate.
What is the SMILES notation for potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate?
The canonical SMILES for potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate is CN(CC1COc2cscc2O1)c1cccc(S(=O)(=O)[O-])c1.[K+].
What is the InChIKey of potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate?
The InChIKey is RWYYBZBOEAFYAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15NO5S2.K/c1-15(10-3-2-4-12(5-10)22(16,17)18)6-11-7-19-13-8-21-9-14(13)20-11;/h2-5,8-9,11H,6-7H2,1H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate?
potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate has a molecular weight of 379.50 g/mol, XLogP of -1.07, 4 rotatable bonds, 0 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(methyl)amino]benzenesulfonate is sourced from PubChem (CID 118522898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).