(7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H15NO8S2 — CID 22845002

IUPAC(7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(CS(=O)(=O)c3ccccc3)CS(=O)(=O)C12
InChIInChI=1S/C15H15NO8S2/c1-24-12-13(17)16-11(15(18)19)9(8-26(22,23)14(12)16)7-25(20,21)10-5-3-2-4-6-10/h2-6,12,14H,7-8H2,1H3,(H,18,19)/t12-,14?/m0/s1
InChIKeyDLKQJBOXHJNNRP-NBFOIZRFSA-N
MW401.42 g/mol
LogP-0.59
Rot. Bonds5

About (7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22845002) has the molecular formula C15H15NO8S2 and a molecular weight of 401.42 g/mol. Its IUPAC name is (7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22845002
Molecular FormulaC15H15NO8S2
Molecular Weight401.42 g/mol
Exact Mass401.02
IUPAC Name(7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(CS(=O)(=O)c3ccccc3)CS(=O)(=O)C12
InChIInChI=1S/C15H15NO8S2/c1-24-12-13(17)16-11(15(18)19)9(8-26(22,23)14(12)16)7-25(20,21)10-5-3-2-4-6-10/h2-6,12,14H,7-8H2,1H3,(H,18,19)/t12-,14?/m0/s1
InChIKeyDLKQJBOXHJNNRP-NBFOIZRFSA-N
XLogP-0.59
TPSA135.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22845002) is (7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@H]1C(=O)N2C(C(=O)O)=C(CS(=O)(=O)c3ccccc3)CS(=O)(=O)C12.
What is the InChIKey of (7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DLKQJBOXHJNNRP-NBFOIZRFSA-N. The full InChI is InChI=1S/C15H15NO8S2/c1-24-12-13(17)16-11(15(18)19)9(8-26(22,23)14(12)16)7-25(20,21)10-5-3-2-4-6-10/h2-6,12,14H,7-8H2,1H3,(H,18,19)/t12-,14?/m0/s1.
What are the key properties of (7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of -0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22845002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).