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15051-90-8 molecular structure
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(1R,2R)-2-hydroxycyclohexyl 4-methylbenzene-1-sulfonate

ChemBase ID: 138512
Molecular Formular: C13H18O4S
Molecular Mass: 270.34462
Monoisotopic Mass: 270.09258006
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)O[C@@H]1CCCC[C@H]1O
Canonical SMILES:
O[C@@H]1CCCC[C@H]1OS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C13H18O4S/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h6-9,12-14H,2-5H2,1H3/t12-,13-/m1/s1
InChIKey:
BIZMDVFWYSXYEJ-CHWSQXEVSA-N

Cite this record

CBID:138512 http://www.chembase.cn/molecule-138512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R)-2-hydroxycyclohexyl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
(1R,2R)-2-hydroxycyclohexyl 4-methylbenzenesulfonate
Synonyms
trans-2-Hydroxycyclohexyl p-toluenesulfonate
反式-2-羟基环己基对甲苯磺酸酯
CAS Number
15051-90-8
MDL Number
MFCD03936114
PubChem SID
162232767
PubChem CID
10934531

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
255041 external link Add to cart Please log in.
Data Source Data ID
PubChem 10934531 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.136051  H Acceptors
H Donor LogD (pH = 5.5) 2.7699015 
LogD (pH = 7.4) 2.7699015  Log P 2.7699015 
Molar Refractivity 68.5797 cm3 Polarizability 27.882523 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H335 expand Show data source
GHS Precautionary statements
P261 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C13H18O4S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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