Molecule

ID:1636

General Information

Structure

MolImage

Molecular Formula

C₈H₈O₅S

Molecular Mass

216.21112

Exact Mass

216.00924436

Charge

0

InChI

InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/t7-/m1/s1

InChIKey

USNMCXDGQQVYSW-SSDOTTSWSA-N

Canonic Smiles

OC(=O)[C@H](S(=O)(=O)O)c1ccccc1

Isomeric Smiles

c1ccc(cc1)[C@H](C(=O)O)S(=O)(=O)O

Calculated Properties

JChem

Acid pKa

-1.2709196

H Acceptors

5

H Donor

2

LogD (pH = 5.5)

-3.5347192

LogD (pH = 7.4)

-4.8637033

Log P

0.9106068

Molar Refractivity

47.3454

Polarizability

19.298845

Polar Surface Area

91.67

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.26

LOG S

-1.95

Solubility (Water)

2.41e+00 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

References

Bioactivity