(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid

C8H11NO7S2 — CID 70398358

IUPAC(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid
SMILESCC1S[C@@H]2CC(=O)N2C=C1C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C8H9NO3S.H2O4S/c1-4-5(8(11)12)3-9-6(10)2-7(9)13-4;1-5(2,3)4/h3-4,7H,2H2,1H3,(H,11,12);(H2,1,2,3,4)/t4?,7-;/m1./s1
InChIKeyXBFXSOQNNVDQOO-GUNDQUCTSA-N
MW297.31 g/mol
LogP-0.00
Rot. Bonds1

About (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid

(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid (PubChem CID 70398358) has the molecular formula C8H11NO7S2 and a molecular weight of 297.31 g/mol. Its IUPAC name is (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid.

Molecular Properties

Compound Name(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid
PubChem CID70398358
Molecular FormulaC8H11NO7S2
Molecular Weight297.31 g/mol
Exact Mass297.00
IUPAC Name(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid
SMILESCC1S[C@@H]2CC(=O)N2C=C1C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C8H9NO3S.H2O4S/c1-4-5(8(11)12)3-9-6(10)2-7(9)13-4;1-5(2,3)4/h3-4,7H,2H2,1H3,(H,11,12);(H2,1,2,3,4)/t4?,7-;/m1./s1
InChIKeyXBFXSOQNNVDQOO-GUNDQUCTSA-N
XLogP-0.00
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid?
The IUPAC name of (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid (CID 70398358) is (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid.
What is the SMILES notation for (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid?
The canonical SMILES for (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid is CC1S[C@@H]2CC(=O)N2C=C1C(=O)O.O=S(=O)(O)O.
What is the InChIKey of (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid?
The InChIKey is XBFXSOQNNVDQOO-GUNDQUCTSA-N. The full InChI is InChI=1S/C8H9NO3S.H2O4S/c1-4-5(8(11)12)3-9-6(10)2-7(9)13-4;1-5(2,3)4/h3-4,7H,2H2,1H3,(H,11,12);(H2,1,2,3,4)/t4?,7-;/m1./s1.
What are the key properties of (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid?
(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid has a molecular weight of 297.31 g/mol, XLogP of -0.00, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid is sourced from PubChem (CID 70398358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).