CAS
917-95-3 Purity
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917-95-3 Purity
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Benzenesulfinic acid,4-methyl-,(1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexylester,[s(R)]-
CAS
91796-57-5
Catalog Number
ACM91796575
Category
Other Products
Molecular Weight
294.45
Molecular Formula
C17H26O2S
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Specification
Synonyms
CTK5H0486, 91796-57-5, (+)-(1S)-MENTHYL (R)-TOLUENE-4-SULFINATE
IUPAC Name
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfinate
InChI Key
NQICGNSARVCSGJ-CYKOAPEFSA-N
Melting Point
104-106ºC(lit.)
Appearance
white to light yellow crystal powde
Exact Mass
294.16500
H-Bond Acceptor
3
H-Bond Donor
0
Safety Description
S22-S24/25
WGK Germany
3
What is the molecular formula of Benzenesulfinic acid, 4-methyl-,(1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexylester?
The molecular formula is C17H26O2S.
When was the structure of Benzenesulfinic acid, 4-methyl-,(1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexylester created?
The structure was created on October 26, 2006.
What is the IUPAC name of Benzenesulfinic acid, 4-methyl-,(1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexylester?
The IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfinate.
What is the Canonical SMILES of Benzenesulfinic acid, 4-methyl-,(1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexylester?
The Canonical SMILES is CC1CCC(C(C1)OS(=O)C2=CC=C(C=C2)C)C(C)C.
What is the InChIKey of Benzenesulfinic acid, 4-methyl-,(1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexylester?
The InChIKey is NQICGNSARVCSGJ-IUINDACWSA-N.
What is the molecular weight of Benzenesulfinic acid, 4-methyl-,(1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexylester?
The molecular weight is 294.5 g/mol.
How many hydrogen bond donor count does Benzenesulfinic acid, 4-methyl-,(1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexylester have?
It has 0 hydrogen bond donor count.
What is the topological polar surface area of Benzenesulfinic acid, 4-methyl-,(1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexylester?
The topological polar surface area is 45.5 Ų.
How many defined atom stereocenter count does Benzenesulfinic acid, 4-methyl-,(1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexylester have?
It has 3 defined atom stereocenter count.
Is the compound canonicalized?
Yes, the compound is canonicalized according to PubChem (release 2021.10.14).
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