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13076-55-6 | 1-Propanesulfonic acid, 3-[(4-hydroxy-2-butyn-1-yl)oxy]-
CAS No: 13076-55-6 Catalog No: AG000UXQ MDL No:
Product Description
Catalog Number:
AG000UXQ
Chemical Name:
1-Propanesulfonic acid, 3-[(4-hydroxy-2-butyn-1-yl)oxy]-
CAS Number:
13076-55-6
Molecular Formula:
C7H12O5S
Molecular Weight:
208.2322
IUPAC Name:
3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid
InChI:
InChI=1S/C7H12O5S/c8-4-1-2-5-12-6-3-7-13(9,10)11/h8H,3-7H2,(H,9,10,11)
InChI Key:
KFHPCSKUGKYLQC-UHFFFAOYSA-N
SMILES:
OCC#CCOCCCS(=O)(=O)O
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.041g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
208.228g/mol
Monoisotopic Mass:
208.041g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
92.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
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