sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate

C12H10NNaO5S2 — CID 118522946

IUPACsodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(NC2COc3cscc3O2)c1.[Na+]
InChIInChI=1S/C12H11NO5S2.Na/c14-20(15,16)9-3-1-2-8(4-9)13-12-5-17-10-6-19-7-11(10)18-12;/h1-4,6-7,12-13H,5H2,(H,14,15,16);/q;+1/p-1
InChIKeyPSKUUBOZDSHNSD-UHFFFAOYSA-M
MW335.34 g/mol
LogP-1.13
Rot. Bonds3

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

sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate (PubChem CID 118522946) has the molecular formula C12H10NNaO5S2 and a molecular weight of 335.34 g/mol. Its IUPAC name is sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate.

Molecular Properties

Compound Namesodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate
PubChem CID118522946
Molecular FormulaC12H10NNaO5S2
Molecular Weight335.34 g/mol
Exact Mass334.99
IUPAC Namesodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(NC2COc3cscc3O2)c1.[Na+]
InChIInChI=1S/C12H11NO5S2.Na/c14-20(15,16)9-3-1-2-8(4-9)13-12-5-17-10-6-19-7-11(10)18-12;/h1-4,6-7,12-13H,5H2,(H,14,15,16);/q;+1/p-1
InChIKeyPSKUUBOZDSHNSD-UHFFFAOYSA-M
XLogP-1.13
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 5-1.13
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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Frequently Asked Questions

What is the IUPAC name of sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate?
The IUPAC name of sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate (CID 118522946) is sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate.
What is the SMILES notation for sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate?
The canonical SMILES for sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate is O=S(=O)([O-])c1cccc(NC2COc3cscc3O2)c1.[Na+].
What is the InChIKey of sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate?
The InChIKey is PSKUUBOZDSHNSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11NO5S2.Na/c14-20(15,16)9-3-1-2-8(4-9)13-12-5-17-10-6-19-7-11(10)18-12;/h1-4,6-7,12-13H,5H2,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate?
sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonate has a molecular weight of 335.34 g/mol, XLogP of -1.13, 3 rotatable bonds, 1 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-ylamino)benzenesulfonate is sourced from PubChem (CID 118522946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).