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

C14H14NNaO6S2 — CID 88732507

IUPACsodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](OS(=O)(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H15NO6S2.Na/c1-14(2)10(13(17)18)15-11(16)9(12(15)22-14)21-23(19,20)8-6-4-3-5-7-8;/h3-7,9-10,12H,1-2H3,(H,17,18);/q;+1/p-1/t9-,10+,12-;/m1./s1
InChIKeyWGALYKDMQOGJMK-QQQUOLKDSA-M
MW379.39 g/mol
LogP-3.42
Rot. Bonds4

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

sodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88732507) has the molecular formula C14H14NNaO6S2 and a molecular weight of 379.39 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88732507
Molecular FormulaC14H14NNaO6S2
Molecular Weight379.39 g/mol
Exact Mass379.02
IUPAC Namesodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](OS(=O)(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H15NO6S2.Na/c1-14(2)10(13(17)18)15-11(16)9(12(15)22-14)21-23(19,20)8-6-4-3-5-7-8;/h3-7,9-10,12H,1-2H3,(H,17,18);/q;+1/p-1/t9-,10+,12-;/m1./s1
InChIKeyWGALYKDMQOGJMK-QQQUOLKDSA-M
XLogP-3.42
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 5-3.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88732508
disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13470842
(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)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88732544
sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525414
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
sodium (2S,5R,6R)-3,3-dimethyl-6-(4-methylphenyl)sulfonyloxy-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88732501
(2S,5R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24870858
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 (2S,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139025655
(2R,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7048743
sodium (2S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 172897563

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88732507) is sodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](OS(=O)(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is WGALYKDMQOGJMK-QQQUOLKDSA-M. The full InChI is InChI=1S/C14H15NO6S2.Na/c1-14(2)10(13(17)18)15-11(16)9(12(15)22-14)21-23(19,20)8-6-4-3-5-7-8;/h3-7,9-10,12H,1-2H3,(H,17,18);/q;+1/p-1/t9-,10+,12-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 379.39 g/mol, XLogP of -3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88732507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).