(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.


Organic compounds


Benzene and substituted derivatives


Calculated Property

kind Value Source
logP 0.94 ALOGPS
logS -2.9 ALOGPS
Water Solubility 5.35e-01 g/l ALOGPS
logP 2.27 ChemAxon
IUPAC Name (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid ChemAxon
Traditional IUPAC Name (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid ChemAxon
Molecular Weight 386.357 ChemAxon
Monoisotopic Weight 386.058910164 ChemAxon
SMILES [H][C@@](CCCC1=CC=CC(OC2=CC=CC=C2)=C1)(P(O)(O)=O)S(O)(=O)=O ChemAxon
Molecular Formula C16H19O7PS ChemAxon
InChI InChI=1S/C16H19O7PS/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)/t16-/m1/s1 ChemAxon
Polar Surface Area (PSA) 121.13 ChemAxon
Refractivity 92.11 ChemAxon
Polarizability 35.9 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) -1.1 ChemAxon
pKa (strongest basic) -8.7 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Dehydrosqualene synthase : in Staphylococcus aureus