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

C13H12NNaO5S2 — CID 118523058

IUPACsodium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate
SMILESCN(c1cccc(S(=O)(=O)[O-])c1)C1COc2cscc2O1.[Na+]
InChIInChI=1S/C13H13NO5S2.Na/c1-14(9-3-2-4-10(5-9)21(15,16)17)13-6-18-11-7-20-8-12(11)19-13;/h2-5,7-8,13H,6H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyPNUBLCXXUROVPL-UHFFFAOYSA-M
MW349.37 g/mol
LogP-1.11
Rot. Bonds3

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

sodium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate (PubChem CID 118523058) has the molecular formula C13H12NNaO5S2 and a molecular weight of 349.37 g/mol. Its IUPAC name is sodium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate
PubChem CID118523058
Molecular FormulaC13H12NNaO5S2
Molecular Weight349.37 g/mol
Exact Mass349.01
IUPAC Namesodium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate
SMILESCN(c1cccc(S(=O)(=O)[O-])c1)C1COc2cscc2O1.[Na+]
InChIInChI=1S/C13H13NO5S2.Na/c1-14(9-3-2-4-10(5-9)21(15,16)17)13-6-18-11-7-20-8-12(11)19-13;/h2-5,7-8,13H,6H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyPNUBLCXXUROVPL-UHFFFAOYSA-M
XLogP-1.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate?
The IUPAC name of sodium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate (CID 118523058) is sodium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate.
What is the SMILES notation for sodium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate?
The canonical SMILES for sodium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate is CN(c1cccc(S(=O)(=O)[O-])c1)C1COc2cscc2O1.[Na+].
What is the InChIKey of sodium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate?
The InChIKey is PNUBLCXXUROVPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO5S2.Na/c1-14(9-3-2-4-10(5-9)21(15,16)17)13-6-18-11-7-20-8-12(11)19-13;/h2-5,7-8,13H,6H2,1H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate?
sodium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate has a molecular weight of 349.37 g/mol, XLogP of -1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonate is sourced from PubChem (CID 118523058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).