Cas no 898-81-7 ( )
structure
Product Name:
CAS No:898-81-7
MF:C17H24O4S
MW:324.435064315796
CID:994423
PubChem ID:300812
Update Time:2025-04-20
Chemical and Physical Properties
Names and Identifiers
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- [1-(hydroxymethyl)-4-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
- NSC176173
- NSC-176173
- DTXSID30306421
- 898-81-7
-
-
- Inchi： 1S/C17H24O4S/c1-14-2-4-15(5-3-14)22(19,20)21-13-17-9-6-16(12-18,7-10-17)8-11-17/h2-5,18H,6-13H2,1H3
- InChI Key： AYKPBDHJKFUINK-UHFFFAOYSA-N
- SMILES： S(C1C=CC(C)=CC=1)(=O)(=O)OCC12CCC(CO)(CC1)CC2
Computed Properties
- Exact Mass: 324.14
- Monoisotopic Mass: 324.14
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 22
- Rotatable Bond Count: 5
- Complexity: 461
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.7
- Topological Polar Surface Area: 72?2
Experimental Properties
- Density: 1.243
- Boiling Point: 468.4°C at 760 mmHg
- Flash Point: 237.1°C
- Refractive Index: 1.57
- PSA: 71.98000
- LogP: 4.11400
Related Literature
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
-
Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
-
Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
898-81-7 ( ) Related Products
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