disodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C10H11NNa2O9S2 — CID 88705498

IUPACdisodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(OS(=O)(=O)[O-])C1C(=O)N2C(C(=O)[O-])=C(S(=O)CO)CC12.[Na+].[Na+]
InChIInChI=1S/C10H13NO9S2.2Na/c1-4(20-22(17,18)19)7-5-2-6(21(16)3-12)8(10(14)15)11(5)9(7)13;;/h4-5,7,12H,2-3H2,1H3,(H,14,15)(H,17,18,19);;/q;2*+1/p-2
InChIKeyJBLWOWDGSJIHMW-UHFFFAOYSA-L
MW399.31 g/mol
LogP-9.25
Rot. Bonds6

About disodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

disodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 88705498) has the molecular formula C10H11NNa2O9S2 and a molecular weight of 399.31 g/mol. Its IUPAC name is disodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namedisodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID88705498
Molecular FormulaC10H11NNa2O9S2
Molecular Weight399.31 g/mol
Exact Mass398.97
IUPAC Namedisodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(OS(=O)(=O)[O-])C1C(=O)N2C(C(=O)[O-])=C(S(=O)CO)CC12.[Na+].[Na+]
InChIInChI=1S/C10H13NO9S2.2Na/c1-4(20-22(17,18)19)7-5-2-6(21(16)3-12)8(10(14)15)11(5)9(7)13;;/h4-5,7,12H,2-3H2,1H3,(H,14,15)(H,17,18,19);;/q;2*+1/p-2
InChIKeyJBLWOWDGSJIHMW-UHFFFAOYSA-L
XLogP-9.25
TPSA164.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 5-9.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22816688
(5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88674701
sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 161250242
3-(2-aminooxyethylsulfonylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506661
sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23685174
sodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70515641
[(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium
CID 88749355
sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23697161
3-(aminomethoxymethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54543764
sodium (5R,6S)-3-(4-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23662246
sodium (5R,6S)-3-[4-(2-amino-2-oxoethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844379
(5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88738500

Frequently Asked Questions

What is the IUPAC name of disodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of disodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 88705498) is disodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for disodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for disodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(OS(=O)(=O)[O-])C1C(=O)N2C(C(=O)[O-])=C(S(=O)CO)CC12.[Na+].[Na+].
What is the InChIKey of disodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is JBLWOWDGSJIHMW-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H13NO9S2.2Na/c1-4(20-22(17,18)19)7-5-2-6(21(16)3-12)8(10(14)15)11(5)9(7)13;;/h4-5,7,12H,2-3H2,1H3,(H,14,15)(H,17,18,19);;/q;2*+1/p-2.
What are the key properties of disodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
disodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 399.31 g/mol, XLogP of -9.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-(hydroxymethylsulfinyl)-7-oxo-6-(1-sulfonatooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 88705498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).