(6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C9H7F2NO3S — CID 70398229

IUPAC(6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CC(C=C(F)F)S[C@@H]2CC(=O)N12
InChIInChI=1S/C9H7F2NO3S/c10-6(11)2-4-1-5(9(14)15)12-7(13)3-8(12)16-4/h1-2,4,8H,3H2,(H,14,15)/t4?,8-/m1/s1
InChIKeyKTKSJWVHRQINCV-YJEMDFIKSA-N
MW247.22 g/mol
LogP1.41
Rot. Bonds2

About (6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70398229) has the molecular formula C9H7F2NO3S and a molecular weight of 247.22 g/mol. Its IUPAC name is (6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70398229
Molecular FormulaC9H7F2NO3S
Molecular Weight247.22 g/mol
Exact Mass247.01
IUPAC Name(6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CC(C=C(F)F)S[C@@H]2CC(=O)N12
InChIInChI=1S/C9H7F2NO3S/c10-6(11)2-4-1-5(9(14)15)12-7(13)3-8(12)16-4/h1-2,4,8H,3H2,(H,14,15)/t4?,8-/m1/s1
InChIKeyKTKSJWVHRQINCV-YJEMDFIKSA-N
XLogP1.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70398229) is (6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=CC(C=C(F)F)S[C@@H]2CC(=O)N12.
What is the InChIKey of (6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is KTKSJWVHRQINCV-YJEMDFIKSA-N. The full InChI is InChI=1S/C9H7F2NO3S/c10-6(11)2-4-1-5(9(14)15)12-7(13)3-8(12)16-4/h1-2,4,8H,3H2,(H,14,15)/t4?,8-/m1/s1.
What are the key properties of (6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 247.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70398229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).