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1517-82-4 molecular structure
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(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfinate

ChemBase ID: 156756
Molecular Formular: C17H26O2S
Molecular Mass: 294.45214
Monoisotopic Mass: 294.16535107
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C
Canonical SMILES:
C[C@H]1CC[C@@H]([C@H](C1)OS(=O)c1ccc(cc1)C)C(C)C
InChI:
InChI=1S/C17H26O2S/c1-12(2)16-10-7-14(4)11-17(16)19-20(18)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3/t14-,16+,17-,20?/m0/s1
InChIKey:
NQICGNSARVCSGJ-BFNFPZTMSA-N

Cite this record

CBID:156756 http://www.chembase.cn/molecule-156756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfinate
IUPAC Traditional name
(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl 4-methylbenzenesulfinate
Synonyms
(-)-(1R)-Menthyl (S)-p-toluenesulfinate
(-)-(1R)-薄荷基 (S)-对甲苯亚磺酸酯
CAS Number
1517-82-4
MDL Number
MFCD00010192
Beilstein Number
3207468
PubChem SID
162250893
PubChem CID
12232163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
89715 external link Add to cart Please log in.
Data Source Data ID
PubChem 12232163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.0106025  LogD (pH = 7.4) 5.0106025 
Log P 5.0106025  Molar Refractivity 85.9116 cm3
Polarizability 34.065712 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99-104 °C expand Show data source
Optical Rotation
[α]20/D -197±7°, c = 2% in acetone expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98.0% (sum of enantiomers, HPLC) expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C17H26O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 89715 external link
Other Notes
Reagent for the preparation of optically active sulfoxides by Grignard-displacement of the O-menthyl group; employed as chiral reagents1,2,3,4,5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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