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

C15H16NNaO8S2 — CID 88732501

IUPACsodium (2S,5R,6R)-3,3-dimethyl-6-(4-methylphenyl)sulfonyloxy-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C(=O)N3[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]23)cc1.[Na+]
InChIInChI=1S/C15H17NO8S2.Na/c1-8-4-6-9(7-5-8)26(22,23)24-10-12(17)16-11(14(18)19)15(2,3)25(20,21)13(10)16;/h4-7,10-11,13H,1-3H3,(H,18,19);/q;+1/p-1/t10-,11+,13-;/m1./s1
InChIKeyYETSYCSHWHYZQP-GYBQEXSMSA-M
MW425.42 g/mol
LogP-4.43
Rot. Bonds4

About 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

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 (PubChem CID 88732501) has the molecular formula C15H16NNaO8S2 and a molecular weight of 425.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (2S,5R,6R)-3,3-dimethyl-6-(4-methylphenyl)sulfonyloxy-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88732501
Molecular FormulaC15H16NNaO8S2
Molecular Weight425.42 g/mol
Exact Mass425.02
IUPAC Namesodium (2S,5R,6R)-3,3-dimethyl-6-(4-methylphenyl)sulfonyloxy-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C(=O)N3[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]23)cc1.[Na+]
InChIInChI=1S/C15H17NO8S2.Na/c1-8-4-6-9(7-5-8)26(22,23)24-10-12(17)16-11(14(18)19)15(2,3)25(20,21)13(10)16;/h4-7,10-11,13H,1-3H3,(H,18,19);/q;+1/p-1/t10-,11+,13-;/m1./s1
InChIKeyYETSYCSHWHYZQP-GYBQEXSMSA-M
XLogP-4.43
TPSA137.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 5-4.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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)-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
ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
CID 10647695
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 5124206
[(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 102465953
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 146346588
(4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate
CID 87914753
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)O[C@@H]2C(=O)N3[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]23)cc1.[Na+].
What is the InChIKey of 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?
The InChIKey is YETSYCSHWHYZQP-GYBQEXSMSA-M. The full InChI is InChI=1S/C15H17NO8S2.Na/c1-8-4-6-9(7-5-8)26(22,23)24-10-12(17)16-11(14(18)19)15(2,3)25(20,21)13(10)16;/h4-7,10-11,13H,1-3H3,(H,18,19);/q;+1/p-1/t10-,11+,13-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 425.42 g/mol, XLogP of -4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88732501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).