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

C14H14BrNO6S2 — CID 15572054

IUPAC(2S,5R,6R)-6-(4-bromophenyl)sulfonyloxy-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)c3ccc(Br)cc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C14H14BrNO6S2/c1-14(2)10(13(18)19)16-11(17)9(12(16)23-14)22-24(20,21)8-5-3-7(15)4-6-8/h3-6,9-10,12H,1-2H3,(H,18,19)/t9-,10+,12-/m1/s1
InChIKeyFWZCLXLREJQOEM-JFGNBEQYSA-N
MW436.31 g/mol
LogP1.67
Rot. Bonds4

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

(2S,5R,6R)-6-(4-bromophenyl)sulfonyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 15572054) has the molecular formula C14H14BrNO6S2 and a molecular weight of 436.31 g/mol. Its IUPAC name is (2S,5R,6R)-6-(4-bromophenyl)sulfonyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-(4-bromophenyl)sulfonyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID15572054
Molecular FormulaC14H14BrNO6S2
Molecular Weight436.31 g/mol
Exact Mass434.94
IUPAC Name(2S,5R,6R)-6-(4-bromophenyl)sulfonyloxy-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)c3ccc(Br)cc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C14H14BrNO6S2/c1-14(2)10(13(18)19)16-11(17)9(12(16)23-14)22-24(20,21)8-5-3-7(15)4-6-8/h3-6,9-10,12H,1-2H3,(H,18,19)/t9-,10+,12-/m1/s1
InChIKeyFWZCLXLREJQOEM-JFGNBEQYSA-N
XLogP1.67
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-(4-bromophenyl)sulfonyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (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) is (2S,5R,6R)-6-(4-bromophenyl)sulfonyloxy-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-(4-bromophenyl)sulfonyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-(4-bromophenyl)sulfonyloxy-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)c3ccc(Br)cc3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-(4-bromophenyl)sulfonyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is FWZCLXLREJQOEM-JFGNBEQYSA-N. The full InChI is InChI=1S/C14H14BrNO6S2/c1-14(2)10(13(18)19)16-11(17)9(12(16)23-14)22-24(20,21)8-5-3-7(15)4-6-8/h3-6,9-10,12H,1-2H3,(H,18,19)/t9-,10+,12-/m1/s1.
What are the key properties of (2S,5R,6R)-6-(4-bromophenyl)sulfonyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-(4-bromophenyl)sulfonyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 436.31 g/mol, XLogP of 1.67, 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-(4-bromophenyl)sulfonyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 15572054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).