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BMS 188745 Potassium Salt

CAT: 0572-TRC-B595900-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B595900-25MGSize:25 mg
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CAS Number
157126-15-3
Synonyms
BMS 188745 Potassium Salt
Hazard Statement
No Data Available
Smiles
[K+].[K+].[K+].[O-]P(=O)([O-])[C@H](CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-]
Molecular Formula
C16 H16 O7 P S . 3 K
Molecular Weight
500.628
InChI
InChI=1S/C16H19O7PS.3K/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14;;;/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3/t16-;;;/m0.../s1
Additionnal Information
IUPAC name: tripotassium;(1S)-4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate
Shipping Conditions
Room Temperature

Chemical Information

Tripotassium (1S)-4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate
CAS Number157126-15-3
PubChem CID15784674
IUPAC Nametripotassium;(1S)-4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate
Molecular FormulaC16H16K3O7PS
Molecular Weight500.6
Topological Polar Surface Area138
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity522
SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)CCC[C@@H](P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]
InChI
InChI=1S/C16H19O7PS.3K/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14;;;/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3/t16-;;;/m0.../s1
InChIKey
DRADVLDMPYYQDB-OKUPDQQSSA-K
Chemical Structure
2D Structure
2D structure of Tripotassium (1S)-4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate
CAS: 157126-15-3
CID: 15784674
Formula: C16H16K3O7PS
MW: 500.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass499.9265555
Monoisotopic Mass499.9265555
Topological Polar Surface Area138 Ų
Heavy Atom Count28
Formal Charge0
Complexity522
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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