[(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid)

C12H17F6N2O9S4+ — CID 88632845

IUPAC[(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid)
SMILESC[S+](C)CC1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H14N2O3S2.2CHF3O3S/c1-17(2)4-5-3-16-9-6(11)8(13)12(9)7(5)10(14)15;2*2-1(3,4)8(5,6)7/h6,9H,3-4,11H2,1-2H3;2*(H,5,6,7)/p+1/t6?,9-;;/m1../s1
InChIKeyBNJKMWKFUPBQRD-UZAOKQHZSA-O
MW575.53 g/mol
LogP0.23
Rot. Bonds3

About [(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid)

[(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid) (PubChem CID 88632845) has the molecular formula C12H17F6N2O9S4+ and a molecular weight of 575.53 g/mol. Its IUPAC name is [(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid).

Molecular Properties

Compound Name[(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid)
PubChem CID88632845
Molecular FormulaC12H17F6N2O9S4+
Molecular Weight575.53 g/mol
Exact Mass574.97
IUPAC Name[(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid)
SMILESC[S+](C)CC1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H14N2O3S2.2CHF3O3S/c1-17(2)4-5-3-16-9-6(11)8(13)12(9)7(5)10(14)15;2*2-1(3,4)8(5,6)7/h6,9H,3-4,11H2,1-2H3;2*(H,5,6,7)/p+1/t6?,9-;;/m1../s1
InChIKeyBNJKMWKFUPBQRD-UZAOKQHZSA-O
XLogP0.23
TPSA192.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.53
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid) with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567
(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604
(6R,7R)-7-amino-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163965200
(6S)-7-amino-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70390683
(6S)-7-amino-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54050680
(6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70423604
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598
(6R,7R)-7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70605941
(6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18607385
7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11069925
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 88783843

Frequently Asked Questions

What is the IUPAC name of [(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid)?
The IUPAC name of [(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid) (CID 88632845) is [(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid).
What is the SMILES notation for [(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid)?
The canonical SMILES for [(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid) is C[S+](C)CC1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of [(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid)?
The InChIKey is BNJKMWKFUPBQRD-UZAOKQHZSA-O. The full InChI is InChI=1S/C10H14N2O3S2.2CHF3O3S/c1-17(2)4-5-3-16-9-6(11)8(13)12(9)7(5)10(14)15;2*2-1(3,4)8(5,6)7/h6,9H,3-4,11H2,1-2H3;2*(H,5,6,7)/p+1/t6?,9-;;/m1../s1.
What are the key properties of [(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid)?
[(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid) has a molecular weight of 575.53 g/mol, XLogP of 0.23, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid) is sourced from PubChem (CID 88632845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).