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

C14H15NO6S2 — CID 88732508

IUPAC(2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](OS(=O)(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C14H15NO6S2/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)/t9-,10+,12-/m1/s1
InChIKeyCXXJQASOVFRGNM-JFGNBEQYSA-N
MW357.41 g/mol
LogP0.91
Rot. Bonds4

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

(2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88732508) has the molecular formula C14H15NO6S2 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID88732508
Molecular FormulaC14H15NO6S2
Molecular Weight357.41 g/mol
Exact Mass357.03
IUPAC Name(2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](OS(=O)(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C14H15NO6S2/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)/t9-,10+,12-/m1/s1
InChIKeyCXXJQASOVFRGNM-JFGNBEQYSA-N
XLogP0.91
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', '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
(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
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)-3,3-dimethyl-7-oxo-6-(phenylsulfamoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11726690
(2S,5R,6R)-6-acetyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54566156
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, potassium salt, [2S-(2alpha,5alpha,6beta)]-
CID 165431262
(2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88783030
3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 158211812
benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88752306
(2S,5R,6R)-6-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70347728
(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88732508) is (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](OS(=O)(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is CXXJQASOVFRGNM-JFGNBEQYSA-N. The full InChI is InChI=1S/C14H15NO6S2/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)/t9-,10+,12-/m1/s1.
What are the key properties of (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88732508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).