(1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol

C19H30O4S — CID 10784342

IUPAC(1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol
SMILESCCCC[C@@H]1O[C@@]1([C@H](O)CCc1ccccc1)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C19H30O4S/c1-5-6-12-17-19(23-17,24(21,22)18(2,3)4)16(20)14-13-15-10-8-7-9-11-15/h7-11,16-17,20H,5-6,12-14H2,1-4H3/t16-,17+,19+/m1/s1
InChIKeyJWNFFSZSYXMNIG-AOIWGVFYSA-N
MW354.51 g/mol
LogP3.48
Rot. Bonds8

About (1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol

(1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol (PubChem CID 10784342) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is (1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol
PubChem CID10784342
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Name(1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol
SMILESCCCC[C@@H]1O[C@@]1([C@H](O)CCc1ccccc1)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C19H30O4S/c1-5-6-12-17-19(23-17,24(21,22)18(2,3)4)16(20)14-13-15-10-8-7-9-11-15/h7-11,16-17,20H,5-6,12-14H2,1-4H3/t16-,17+,19+/m1/s1
InChIKeyJWNFFSZSYXMNIG-AOIWGVFYSA-N
XLogP3.48
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Benzylsulfonyl)-3-isopropoxy-2-propanol
CID 2842815
2-Phenylethyl alpha-D-mannopyranosyl sulfone
CID 51351561
Benzyl Alpha-D-Mannopyranosyl Sulfone
CID 51351570
(1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol
CID 10852607
[(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate
CID 10980861
O-(2-tosyloxyoctadecyl) glycerol
CID 129819548
(2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 134931274
1-(Benzylsulfonyl)-3-ethoxy-2-propanol
CID 44827877
1-[(2R,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-phenylpropan-1-ol
CID 10322135
[(2R,3R)-3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol
CID 10870625
[3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol
CID 10968930
2-Decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol
CID 15338931

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol?
The IUPAC name of (1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol (CID 10784342) is (1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol.
What is the SMILES notation for (1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol?
The canonical SMILES for (1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol is CCCC[C@@H]1O[C@@]1([C@H](O)CCc1ccccc1)S(=O)(=O)C(C)(C)C.
What is the InChIKey of (1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol?
The InChIKey is JWNFFSZSYXMNIG-AOIWGVFYSA-N. The full InChI is InChI=1S/C19H30O4S/c1-5-6-12-17-19(23-17,24(21,22)18(2,3)4)16(20)14-13-15-10-8-7-9-11-15/h7-11,16-17,20H,5-6,12-14H2,1-4H3/t16-,17+,19+/m1/s1.
What are the key properties of (1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol?
(1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol has a molecular weight of 354.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol is sourced from PubChem (CID 10784342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).