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116096-89-0 | 2,5,8-Undecatriyn-1-ol, 1-benzenesulfonate
CAS No: 116096-89-0 Catalog No: AG000BM6 MDL No:
Product Description
Catalog Number:
AG000BM6
Chemical Name:
2,5,8-Undecatriyn-1-ol, 1-benzenesulfonate
CAS Number:
116096-89-0
Molecular Formula:
C17H16O3S
Molecular Weight:
300.3721
IUPAC Name:
benzenesulfonic acid;undeca-2,5,8-triyn-1-ol
InChI:
InChI=1S/C11H12O.C6H6O3S/c1-2-3-4-5-6-7-8-9-10-11-12;7-10(8,9)6-4-2-1-3-5-6/h12H,2,5,8,11H2,1H3;1-5H,(H,7,8,9)
InChI Key:
VDWZXETXBKBYHK-UHFFFAOYSA-N
SMILES:
CCC#CCC#CCC#CCOS(=O)(=O)c1ccccc1
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.093g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
318.387g/mol
Monoisotopic Mass:
318.093g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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