[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate

C16H14NO6S- — CID 174267589

IUPAC[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate
SMILESO=C(c1cnoc1C1CC1)c1ccc2c(c1CS(=O)[O-])OCCO2
InChIInChI=1S/C16H15NO6S/c18-14(11-7-17-23-15(11)9-1-2-9)10-3-4-13-16(22-6-5-21-13)12(10)8-24(19)20/h3-4,7,9H,1-2,5-6,8H2,(H,19,20)/p-1
InChIKeyDAXGVKRBGUHGMF-UHFFFAOYSA-M
MW348.36 g/mol
LogP1.93
Rot. Bonds5

About [6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate

[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate (PubChem CID 174267589) has the molecular formula C16H14NO6S- and a molecular weight of 348.36 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate
PubChem CID174267589
Molecular FormulaC16H14NO6S-
Molecular Weight348.36 g/mol
Exact Mass348.05
IUPAC Name[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate
SMILESO=C(c1cnoc1C1CC1)c1ccc2c(c1CS(=O)[O-])OCCO2
InChIInChI=1S/C16H15NO6S/c18-14(11-7-17-23-15(11)9-1-2-9)10-3-4-13-16(22-6-5-21-13)12(10)8-24(19)20/h3-4,7,9H,1-2,5-6,8H2,(H,19,20)/p-1
InChIKeyDAXGVKRBGUHGMF-UHFFFAOYSA-M
XLogP1.93
TPSA101.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate?
The IUPAC name of [6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate (CID 174267589) is [6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate.
What is the SMILES notation for [6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate?
The canonical SMILES for [6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate is O=C(c1cnoc1C1CC1)c1ccc2c(c1CS(=O)[O-])OCCO2.
What is the InChIKey of [6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate?
The InChIKey is DAXGVKRBGUHGMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15NO6S/c18-14(11-7-17-23-15(11)9-1-2-9)10-3-4-13-16(22-6-5-21-13)12(10)8-24(19)20/h3-4,7,9H,1-2,5-6,8H2,(H,19,20)/p-1.
What are the key properties of [6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate?
[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate has a molecular weight of 348.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate is sourced from PubChem (CID 174267589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).