(2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane

C9H7F3O3S — CID 97110826

IUPAC(2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane
SMILESO=S(=O)(c1ccccc1)[C@@H]1O[C@H]1C(F)(F)F
InChIInChI=1S/C9H7F3O3S/c10-9(11,12)7-8(15-7)16(13,14)6-4-2-1-3-5-6/h1-5,7-8H/t7-,8+/m1/s1
InChIKeyBIOBLDGYUIVNOH-SFYZADRCSA-N
MW252.21 g/mol
LogP1.75
Rot. Bonds2

About (2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane

(2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane (PubChem CID 97110826) has the molecular formula C9H7F3O3S and a molecular weight of 252.21 g/mol. Its IUPAC name is (2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane.

Molecular Properties

Compound Name(2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane
PubChem CID97110826
Molecular FormulaC9H7F3O3S
Molecular Weight252.21 g/mol
Exact Mass252.01
IUPAC Name(2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane
SMILESO=S(=O)(c1ccccc1)[C@@H]1O[C@H]1C(F)(F)F
InChIInChI=1S/C9H7F3O3S/c10-9(11,12)7-8(15-7)16(13,14)6-4-2-1-3-5-6/h1-5,7-8H/t7-,8+/m1/s1
InChIKeyBIOBLDGYUIVNOH-SFYZADRCSA-N
XLogP1.75
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 51.75
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

(2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane
CID 101169297
[(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone
CID 54577912
(2S,3S)-2-(benzenesulfonyl)-3-naphthalen-1-yloxirane
CID 101169290
(2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane
CID 135001050
(2R,3R)-2-(benzenesulfonyl)-3-propyloxirane
CID 14532898
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
difluoromethylsulfonylbenzene
CID 21069574
[(2R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10065485
(2S,3S)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)oxirane
CID 11131920
[(2R,3S)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11762183
[(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane
CID 160559423
6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 14470256

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane?
The IUPAC name of (2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane (CID 97110826) is (2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane.
What is the SMILES notation for (2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane?
The canonical SMILES for (2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane is O=S(=O)(c1ccccc1)[C@@H]1O[C@H]1C(F)(F)F.
What is the InChIKey of (2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane?
The InChIKey is BIOBLDGYUIVNOH-SFYZADRCSA-N. The full InChI is InChI=1S/C9H7F3O3S/c10-9(11,12)7-8(15-7)16(13,14)6-4-2-1-3-5-6/h1-5,7-8H/t7-,8+/m1/s1.
What are the key properties of (2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane?
(2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane has a molecular weight of 252.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane is sourced from PubChem (CID 97110826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).