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82542-97-0 | Hexanoic acid, 5-(sulfooxy)-
CAS No: 82542-97-0 Catalog No: AG004UI5 MDL No:
Product Description
Catalog Number:
AG004UI5
Chemical Name:
Hexanoic acid, 5-(sulfooxy)-
CAS Number:
82542-97-0
Molecular Formula:
C6H12O6S
Molecular Weight:
212.2209
IUPAC Name:
5-sulfooxyhexanoic acid
InChI:
InChI=1S/C6H12O6S/c1-5(12-13(9,10)11)3-2-4-6(7)8/h5H,2-4H2,1H3,(H,7,8)(H,9,10,11)
InChI Key:
KGATZUNREABMLS-UHFFFAOYSA-N
SMILES:
OC(=O)CCCC(OS(=O)(=O)O)C
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.035g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
212.216g/mol
Monoisotopic Mass:
212.035g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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