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70628-05-6 | 2-Propanol, 1-fluoro-, 4-methylbenzenesulfonate
CAS No: 70628-05-6 Catalog No: AG005H7R MDL No:
Product Description
Catalog Number:
AG005H7R
Chemical Name:
2-Propanol, 1-fluoro-, 4-methylbenzenesulfonate
CAS Number:
70628-05-6
Molecular Formula:
C10H15FO4S
Molecular Weight:
250.2871
IUPAC Name:
1-fluoropropan-2-ol;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C7H8O3S.C3H7FO/c1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4/h2-5H,1H3,(H,8,9,10);3,5H,2H2,1H3
InChI Key:
AIKGJQOFZQVNON-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.FCC(O)C
Properties
Complexity:
229
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.068g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
250.284g/mol
Monoisotopic Mass:
250.068g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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