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Sulfuryl fluoride

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Sulfuryl fluoride
IUPAC Name: sulfuryl difluoride
Molecular Formula: F2O2S
SMILES: O=S(=O)(F)F
Inchi: 1S/F2O2S/c1-5(2,3)4
Inchi Key: OBTWBSRJZRCYQV-UHFFFAOYSA-N
Cas No: 2699-79-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 17607
Zinc: ZINC242581698
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.06
Mass (g/mol) 101.959
Molar Refractivity 11.18
Net Charge
HBD 1
HBA 2
Rt Bonds 0
Rings
TPSA 42.52
Hetero Atoms 5
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -135.82
Boiling Point (°C@760.00mm Hg) -55.38
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1) 3.5
Fraction Csp3 0.42
LogP 0.17
iLOGP 2.78
XLOGP3 3.10
WLOGP 2.84
MLOGP 2.65
ESOL Log S -3.11
ESOL Solubility (mg/ml) 0.161
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.57
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.74
Silicos-IT Solubility (mg/ml) 0.04
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.36
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.645
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.223
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0