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91796-57-5 molecular structure
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(R)-((1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfinate)

ChemBase ID: 147404
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)O[S@@](=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-DZIWXPPMSA-N

Cite this record

CBID:147404 http://www.chembase.cn/molecule-147404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(R)-((1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfinate)
IUPAC Traditional name
(R)-((1S,2R,5S)-2-isopropyl-5-methylcyclohexyl 4-methylbenzenesulfinate)
Synonyms
(R)-(+)-Menthyl p-toluenesulfinate
(1S,2R,5S)-(+)-Menthyl (R)-p-toluenesulfinate
(R)-(+)-薄荷基 对甲苯亚磺酸酯
(1S,2R,5S)-(+)-薄荷醇 (R)-对甲苯亚磺酸酯
CAS Number
91796-57-5
PubChem SID
162241592
24856827
PubChem CID
10891736

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
278742 external link Add to cart Please log in.
Data Source Data ID
PubChem 10891736 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
104-106 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +200°, 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
2-8°C expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C17H26O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 278742 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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