Sulfuric acid,monophenyl ester (937-34-8)

The Phenylsulfate is an organic compound with the formula C₆H₆O₄S. The IUPAC name of this chemical is phenyl hydrogen sulfate. With the CAS registry number 937-34-8, it is also named as Sulfuric acid, monophenyl ester. And the molecular weight is 174.17444. The related registry number is 1733-88-6 (potassium salt)

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.2; (4)ACD/LogD (pH 7.4): -2.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 60.98 Å²; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 38.84 cm³; (15)Molar Volume: 115.4 cm³; (16)Polarizability: 15.39×10^-24 cm³; (17)Surface Tension: 62 dyne/cm; (18)Rotatable Bond Count: 2; (19)Exact Mass: 173.998679; (20)MonoIsotopic Mass 173.998679; (21)Topological Polar Surface Area: 72; (22)Heavy Atom Count: 11; (23)Complexity: 197.

People can use the following data to convert to the molecule structure.
1. SMILES:O=S(=O)(Oc1ccccc1)O
2. InChI:InChI=1/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9) 
3. InChIKey:CTYRPMDGLDAWRQ-UHFFFAOYAC
4. Std. InChI:InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9) 
5. Std. InChIKey:CTYRPMDGLDAWRQ-UHFFFAOYSA-N