2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane

C13H17FO3S — CID 10659788

IUPAC2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane
SMILESCCCCCC1OC1(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17FO3S/c1-2-3-5-10-12-13(14,17-12)18(15,16)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3
InChIKeyMCNQLATVTDWLAC-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.06
Rot. Bonds6

About 2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane

2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane (PubChem CID 10659788) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane
PubChem CID10659788
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Name2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane
SMILESCCCCCC1OC1(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17FO3S/c1-2-3-5-10-12-13(14,17-12)18(15,16)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3
InChIKeyMCNQLATVTDWLAC-UHFFFAOYSA-N
XLogP3.06
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-(Phenylsulfonyl)ethyl)oxirane
CID 11356304
2-[(Phenylsulfonyl)methyl]oxirane
CID 11356071
2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897
2-Octoxyethylsulfonylbenzene
CID 44377556
2-(Benzenesulfonyl)-3-(trifluoromethyl)oxirane
CID 21100218
2-[2-(Benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane
CID 10688148
(4-Ethoxycyclohexen-1-yl)sulfonylbenzene
CID 13897760
2-(Benzenesulfonyl)heptan-3-ol
CID 12776914
Octan-2-yl benzenesulfonate
CID 12807055
2-(Benzenesulfonyl)heptan-3-yl methanesulfonate
CID 88843487
1-(Benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol
CID 122232697
Rac-2-benzenesulfonyl-2-methyl-3-trifluoromethyl-oxirane
CID 21100322

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane?
The IUPAC name of 2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane (CID 10659788) is 2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane.
What is the SMILES notation for 2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane?
The canonical SMILES for 2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane is CCCCCC1OC1(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane?
The InChIKey is MCNQLATVTDWLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-2-3-5-10-12-13(14,17-12)18(15,16)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane?
2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane has a molecular weight of 272.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-fluoro-3-pentyloxirane is sourced from PubChem (CID 10659788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).