(2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane

C17H18O3S — CID 155934561

IUPAC(2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane
SMILESCC[C@@H]([C@H]1O[C@@H]1c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O3S/c1-2-15(21(18,19)14-11-7-4-8-12-14)17-16(20-17)13-9-5-3-6-10-13/h3-12,15-17H,2H2,1H3/t15-,16+,17+/m0/s1
InChIKeyPLFXIGOKELZPMQ-GVDBMIGSSA-N
MW302.39 g/mol
LogP3.38
Rot. Bonds5

About (2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane

(2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane (PubChem CID 155934561) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is (2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane.

Molecular Properties

Compound Name(2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane
PubChem CID155934561
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Name(2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane
SMILESCC[C@@H]([C@H]1O[C@@H]1c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O3S/c1-2-15(21(18,19)14-11-7-4-8-12-14)17-16(20-17)13-9-5-3-6-10-13/h3-12,15-17H,2H2,1H3/t15-,16+,17+/m0/s1
InChIKeyPLFXIGOKELZPMQ-GVDBMIGSSA-N
XLogP3.38
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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US8815951, Epoxide Hydrolase Inhibitor 4
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Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
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CID 3053244
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2-(4-Methanesulfonylphenyl)oxirane
CID 16792009
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CID 53384059

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane?
The IUPAC name of (2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane (CID 155934561) is (2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane.
What is the SMILES notation for (2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane?
The canonical SMILES for (2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane is CC[C@@H]([C@H]1O[C@@H]1c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane?
The InChIKey is PLFXIGOKELZPMQ-GVDBMIGSSA-N. The full InChI is InChI=1S/C17H18O3S/c1-2-15(21(18,19)14-11-7-4-8-12-14)17-16(20-17)13-9-5-3-6-10-13/h3-12,15-17H,2H2,1H3/t15-,16+,17+/m0/s1.
What are the key properties of (2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane?
(2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane has a molecular weight of 302.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(1S)-1-(benzenesulfonyl)propyl]-3-phenyloxirane is sourced from PubChem (CID 155934561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).