5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide

C12H16FNO3S — CID 24789390

IUPAC5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
SMILESO=S1(=O)CCOCCCN1Cc1ccccc1F
InChIInChI=1S/C12H16FNO3S/c13-12-5-2-1-4-11(12)10-14-6-3-7-17-8-9-18(14,15)16/h1-2,4-5H,3,6-10H2
InChIKeyJMQPYMKIPDIUDA-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.38
Rot. Bonds2

About 5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide

5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide (PubChem CID 24789390) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
PubChem CID24789390
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
SMILESO=S1(=O)CCOCCCN1Cc1ccccc1F
InChIInChI=1S/C12H16FNO3S/c13-12-5-2-1-4-11(12)10-14-6-3-7-17-8-9-18(14,15)16/h1-2,4-5H,3,6-10H2
InChIKeyJMQPYMKIPDIUDA-UHFFFAOYSA-N
XLogP1.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24747449
(6S)-6-butyl-5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816478
(6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816501
5-[(4-Methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24819023
5-[(2-Methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24816456
6-Ethyl-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816459
5-Benzyl-1,4,5-oxathiazocane 4,4-dioxide
CID 24816470
5-Benzyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816509
5-[(3-Fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24819024
(6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24747421
5-[(2-Bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24789351
5-[[3-(Trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24816464

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide (CID 24789390) is 5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide is O=S1(=O)CCOCCCN1Cc1ccccc1F.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The InChIKey is JMQPYMKIPDIUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c13-12-5-2-1-4-11(12)10-14-6-3-7-17-8-9-18(14,15)16/h1-2,4-5H,3,6-10H2.
What are the key properties of 5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide has a molecular weight of 273.33 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide is sourced from PubChem (CID 24789390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).