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137568-37-7 molecular structure
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1-{2-[(4-methylbenzenesulfonyl)oxy]naphthalen-1-yl}naphthalen-2-yl 4-methylbenzene-1-sulfonate

ChemBase ID: 134813
Molecular Formular: C34H26O6S2
Molecular Mass: 594.69664
Monoisotopic Mass: 594.11708055
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)Oc1ccc2ccccc2c1c1c2ccccc2ccc1OS(=O)(=O)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)Oc1ccc2c(c1c1c(ccc3c1cccc3)OS(=O)(=O)c1ccc(cc1)C)cccc2
InChI:
InChI=1S/C34H26O6S2/c1-23-11-17-27(18-12-23)41(35,36)39-31-21-15-25-7-3-5-9-29(25)33(31)34-30-10-6-4-8-26(30)16-22-32(34)40-42(37,38)28-19-13-24(2)14-20-28/h3-22H,1-2H3
InChIKey:
BKYJBVWKVKRIDN-UHFFFAOYSA-N

Cite this record

CBID:134813 http://www.chembase.cn/molecule-134813.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[(4-methylbenzenesulfonyl)oxy]naphthalen-1-yl}naphthalen-2-yl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
1-{2-[(4-methylbenzenesulfonyl)oxy]naphthalen-1-yl}naphthalen-2-yl 4-methylbenzenesulfonate
Synonyms
(R)-(-)-1,1′- Bi-2-naphthyl ditosylate
1,1′-Bi-2-naphthyl ditosylate
(S)-(+)-1,1′-Bi-2-naphthyl ditosylate
1,1′-双-2-萘基 DL-对-甲苯磺酸酯
(S)-(+)-联萘酚二对甲苯磺酸酯
CAS Number
137568-37-7
128575-35-9
128544-06-9
MDL Number
MFCD02683044
PubChem SID
162229089
24881652
24881680
24881657
PubChem CID
12121018

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12121018 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.059919  LogD (pH = 7.4) 9.059919 
Log P 9.059919  Molar Refractivity 163.9418 cm3
Polarizability 68.67456 Å3 Polar Surface Area 86.74 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
176-180 °C(lit.) expand Show data source
177-181 °C(lit.) expand Show data source
180-184 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +29°, c = 1% in chloroform expand Show data source
[α]20/D -29°, c = 1% in chloroform expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Optical Purity
ee: 97% (HPLC) expand Show data source
ee: 98% (HPLC) expand Show data source
Linear Formula
(CH3C6H4SO3C10H6-)2 expand Show data source
Empirical Formula (Hill Notation)
C34H26O6S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 596809 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 597252 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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