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113771-57-6 | 2H-1-Benzopyran-2-ethanol, 3,4-dihydro-, 2-(4-methylbenzenesulfonate)
CAS No: 113771-57-6 Catalog No: AG0009MK MDL No:
Product Description
Catalog Number:
AG0009MK
Chemical Name:
2H-1-Benzopyran-2-ethanol, 3,4-dihydro-, 2-(4-methylbenzenesulfonate)
CAS Number:
113771-57-6
Molecular Formula:
C18H22O5S
Molecular Weight:
350.4293
IUPAC Name:
2-(3,4-dihydro-2H-chromen-2-yl)ethanol;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C11H14O2.C7H8O3S/c12-8-7-10-6-5-9-3-1-2-4-11(9)13-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,10,12H,5-8H2;2-5H,1H3,(H,8,9,10)
InChI Key:
RIZGJDPDOLFZQQ-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.OCCC1CCc2c(O1)cccc2
Properties
Complexity:
365
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.119g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
350.429g/mol
Monoisotopic Mass:
350.119g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
92.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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