(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane

C14H20O3S — CID 15316045

IUPAC(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane
SMILESCCCCC[C@H]1O[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3S/c1-3-4-5-6-13-14(17-13)18(15,16)12-9-7-11(2)8-10-12/h7-10,13-14H,3-6H2,1-2H3/t13-,14+/m1/s1
InChIKeyVRCXTRRDRSKPJH-KGLIPLIRSA-N
MW268.38 g/mol
LogP3.07
Rot. Bonds6

About (2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane

(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane (PubChem CID 15316045) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is (2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane.

Molecular Properties

Compound Name(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane
PubChem CID15316045
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane
SMILESCCCCC[C@H]1O[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3S/c1-3-4-5-6-13-14(17-13)18(15,16)12-9-7-11(2)8-10-12/h7-10,13-14H,3-6H2,1-2H3/t13-,14+/m1/s1
InChIKeyVRCXTRRDRSKPJH-KGLIPLIRSA-N
XLogP3.07
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.07
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

N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide
CID 135064952
N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10455650
4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide
CID 10789691
(2R,3R)-2-(benzenesulfonyl)-3-propyloxirane
CID 14532898
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol
CID 131866199
(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid
CID 101220479
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 58836407
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
(2R)-2-hexyl-4-(4-methylphenyl)sulfonylmorpholine
CID 101366739

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane?
The IUPAC name of (2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane (CID 15316045) is (2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane.
What is the SMILES notation for (2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane?
The canonical SMILES for (2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane is CCCCC[C@H]1O[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane?
The InChIKey is VRCXTRRDRSKPJH-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H20O3S/c1-3-4-5-6-13-14(17-13)18(15,16)12-9-7-11(2)8-10-12/h7-10,13-14H,3-6H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane?
(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane has a molecular weight of 268.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane is sourced from PubChem (CID 15316045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).