3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate

C10H14NO9S2- — CID 140645606

IUPAC3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate
SMILESNC(CCS(=O)(=O)[O-])C(=O)OC1C2CC3C(O2)C1OS3(=O)=O
InChIInChI=1S/C10H15NO9S2/c11-4(1-2-21(13,14)15)10(12)19-7-5-3-6-8(18-5)9(7)20-22(6,16)17/h4-9H,1-3,11H2,(H,13,14,15)/p-1
InChIKeyCUOHDVLVLSEDMU-UHFFFAOYSA-M
MW356.35 g/mol
LogP-2.57
Rot. Bonds5

About 3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate

3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate (PubChem CID 140645606) has the molecular formula C10H14NO9S2- and a molecular weight of 356.35 g/mol. Its IUPAC name is 3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate.

Molecular Properties

Compound Name3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate
PubChem CID140645606
Molecular FormulaC10H14NO9S2-
Molecular Weight356.35 g/mol
Exact Mass356.01
IUPAC Name3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate
SMILESNC(CCS(=O)(=O)[O-])C(=O)OC1C2CC3C(O2)C1OS3(=O)=O
InChIInChI=1S/C10H15NO9S2/c11-4(1-2-21(13,14)15)10(12)19-7-5-3-6-8(18-5)9(7)20-22(6,16)17/h4-9H,1-3,11H2,(H,13,14,15)/p-1
InChIKeyCUOHDVLVLSEDMU-UHFFFAOYSA-M
XLogP-2.57
TPSA162.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 5-2.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate?
The IUPAC name of 3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate (CID 140645606) is 3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate.
What is the SMILES notation for 3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate?
The canonical SMILES for 3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate is NC(CCS(=O)(=O)[O-])C(=O)OC1C2CC3C(O2)C1OS3(=O)=O.
What is the InChIKey of 3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate?
The InChIKey is CUOHDVLVLSEDMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15NO9S2/c11-4(1-2-21(13,14)15)10(12)19-7-5-3-6-8(18-5)9(7)20-22(6,16)17/h4-9H,1-3,11H2,(H,13,14,15)/p-1.
What are the key properties of 3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate?
3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate has a molecular weight of 356.35 g/mol, XLogP of -2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate is sourced from PubChem (CID 140645606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).