IMPPAT Phytochemical information: 
Sulfurous acid, butyl octadecyl ester

Sulfurous acid, butyl octadecyl ester
Summary

SMILES: CCCCCCCCCCCCCCCCCCOS(=O)OCCCC
InChI: InChI=1S/C22H46O3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-26(23)24-21-6-4-2/h3-22H2,1-2H3
InChIKey: HHRDRZWGPXNDKO-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCCOS=O)OCCCC
Functional groups: COS(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
NP Classifier Biosynthetic pathway: Fatty acids
Synonymous chemical names:
butyl octadecyl ester sulfurous acid, Sulfurous acid, butyl octadecyl ester
External chemical identifiers:
CID:CID_6420808
Chemical structure download


Sulfurous acid, butyl octadecyl ester
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 390.67
Log P RDKit 7.66
Topological polar surface area (Å2) RDKit 35.53
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 22
Number of heavy atoms RDKit 26
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 22
Shape complexity RDKit 1
Number of rotatable bonds RDKit 22
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0


Sulfurous acid, butyl octadecyl ester
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 2
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.18


Sulfurous acid, butyl octadecyl ester
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -1.38
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No