2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane

C17H18O4S — CID 11515236

IUPAC2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane
SMILESCCCC1OC1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18O4S/c1-2-6-16-17(21-16)22(18,19)15-11-9-14(10-12-15)20-13-7-4-3-5-8-13/h3-5,7-12,16-17H,2,6H2,1H3
InChIKeyPODVEAJGMYPEMI-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.78
Rot. Bonds6

About 2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane

2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane (PubChem CID 11515236) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane
PubChem CID11515236
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane
SMILESCCCC1OC1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18O4S/c1-2-6-16-17(21-16)22(18,19)15-11-9-14(10-12-15)20-13-7-4-3-5-8-13/h3-5,7-12,16-17H,2,6H2,1H3
InChIKeyPODVEAJGMYPEMI-UHFFFAOYSA-N
XLogP3.78
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-(benzenesulfonyl)-3-propyloxirane
CID 14532898
(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane
CID 15316045
(2S,3S)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)oxirane
CID 11131920
[(2R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10065485
[(2R,3S)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11762183
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
4-phenoxy-N-(1-phenylpropyl)benzenesulfonamide
CID 43904422
1-(benzenesulfonyl)-4-[4-[4-[4-(benzenesulfonyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 175665287
N-(2,4-dimethoxyphenyl)-4-phenoxybenzenesulfonamide
CID 46764272
ethane;phenoxybenzene;propane
CID 90923491
iron;phenoxybenzene
CID 174434720
1-methyl-4-phenoxy-2-propylsulfonylbenzene
CID 71398768

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane?
The IUPAC name of 2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane (CID 11515236) is 2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane.
What is the SMILES notation for 2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane?
The canonical SMILES for 2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane is CCCC1OC1S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane?
The InChIKey is PODVEAJGMYPEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-2-6-16-17(21-16)22(18,19)15-11-9-14(10-12-15)20-13-7-4-3-5-8-13/h3-5,7-12,16-17H,2,6H2,1H3.
What are the key properties of 2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane?
2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane has a molecular weight of 318.39 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)sulfonyl-3-propyloxirane is sourced from PubChem (CID 11515236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).