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

C12H16FNO3S — CID 25011627

IUPAC5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
SMILESO=S1(=O)CCOCCCN1Cc1ccc(F)cc1
InChIInChI=1S/C12H16FNO3S/c13-12-4-2-11(3-5-12)10-14-6-1-7-17-8-9-18(14,15)16/h2-5H,1,6-10H2
InChIKeyONMGGOXKSRDQDK-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.38
Rot. Bonds2

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

5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide (PubChem CID 25011627) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
PubChem CID25011627
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
SMILESO=S1(=O)CCOCCCN1Cc1ccc(F)cc1
InChIInChI=1S/C12H16FNO3S/c13-12-4-2-11(3-5-12)10-14-6-1-7-17-8-9-18(14,15)16/h2-5H,1,6-10H2
InChIKeyONMGGOXKSRDQDK-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

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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-[(2-Fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24789390

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide (CID 25011627) is 5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide is O=S1(=O)CCOCCCN1Cc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The InChIKey is ONMGGOXKSRDQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c13-12-4-2-11(3-5-12)10-14-6-1-7-17-8-9-18(14,15)16/h2-5H,1,6-10H2.
What are the key properties of 5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
5-[(4-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-[(4-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide is sourced from PubChem (CID 25011627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).