disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C8H9NNa2O7S2 — CID 13470842

IUPACdisodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](OS(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H11NO7S2.2Na/c1-8(2)4(7(11)12)9-5(10)3(6(9)17-8)16-18(13,14)15;;/h3-4,6H,1-2H3,(H,11,12)(H,13,14,15);;/q;2*+1/p-2/t3-,4+,6-;;/m1../s1
InChIKeyQNIJJUBAVJXAAK-SKNCTXARSA-L
MW341.27 g/mol
LogP-8.35
Rot. Bonds3

About disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 13470842) has the molecular formula C8H9NNa2O7S2 and a molecular weight of 341.27 g/mol. Its IUPAC name is disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namedisodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID13470842
Molecular FormulaC8H9NNa2O7S2
Molecular Weight341.27 g/mol
Exact Mass340.96
IUPAC Namedisodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](OS(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H11NO7S2.2Na/c1-8(2)4(7(11)12)9-5(10)3(6(9)17-8)16-18(13,14)15;;/h3-4,6H,1-2H3,(H,11,12)(H,13,14,15);;/q;2*+1/p-2/t3-,4+,6-;;/m1../s1
InChIKeyQNIJJUBAVJXAAK-SKNCTXARSA-L
XLogP-8.35
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 5-8.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

sodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88732507
sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525414
sodium (2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70595345
(2S,5R,6R)-6-(4-bromophenyl)sulfonyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 15572054
(2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88732508
(2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88732544
disodium;(2S,5R,6S)-3,3-dimethyl-6-[(1-oxido-2-phenyl-2-sulfoethylidene)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 102060532
disodium bis((2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
CID 70537980
sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70488073
disodium bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
CID 141231736
sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23675675
sodium;(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate
CID 23678596

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 13470842) is disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](OS(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is QNIJJUBAVJXAAK-SKNCTXARSA-L. The full InChI is InChI=1S/C8H11NO7S2.2Na/c1-8(2)4(7(11)12)9-5(10)3(6(9)17-8)16-18(13,14)15;;/h3-4,6H,1-2H3,(H,11,12)(H,13,14,15);;/q;2*+1/p-2/t3-,4+,6-;;/m1../s1.
What are the key properties of disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 341.27 g/mol, XLogP of -8.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 13470842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).