(6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C10H10ClNO7S — CID 54034868

IUPAC(6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OC(Cl)C1=C(C(=O)O)N2C(=O)C[C@H]2S(=O)(=O)C1
InChIInChI=1S/C10H10ClNO7S/c1-4(13)19-9(11)5-3-20(17,18)7-2-6(14)12(7)8(5)10(15)16/h7,9H,2-3H2,1H3,(H,15,16)/t7-,9?/m1/s1
InChIKeyLIFJFUIWIADLHU-YOXFSPIKSA-N
MW323.71 g/mol
LogP-0.56
Rot. Bonds3

About (6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54034868) has the molecular formula C10H10ClNO7S and a molecular weight of 323.71 g/mol. Its IUPAC name is (6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54034868
Molecular FormulaC10H10ClNO7S
Molecular Weight323.71 g/mol
Exact Mass322.99
IUPAC Name(6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OC(Cl)C1=C(C(=O)O)N2C(=O)C[C@H]2S(=O)(=O)C1
InChIInChI=1S/C10H10ClNO7S/c1-4(13)19-9(11)5-3-20(17,18)7-2-6(14)12(7)8(5)10(15)16/h7,9H,2-3H2,1H3,(H,15,16)/t7-,9?/m1/s1
InChIKeyLIFJFUIWIADLHU-YOXFSPIKSA-N
XLogP-0.56
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.71
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54034868) is (6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OC(Cl)C1=C(C(=O)O)N2C(=O)C[C@H]2S(=O)(=O)C1.
What is the InChIKey of (6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is LIFJFUIWIADLHU-YOXFSPIKSA-N. The full InChI is InChI=1S/C10H10ClNO7S/c1-4(13)19-9(11)5-3-20(17,18)7-2-6(14)12(7)8(5)10(15)16/h7,9H,2-3H2,1H3,(H,15,16)/t7-,9?/m1/s1.
What are the key properties of (6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 323.71 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54034868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).