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799272-45-0 | Benzoic acid, 2-hydroxysulfo-, 1-butyl ester
CAS No: 799272-45-0 Catalog No: AG0054II MDL No:
Product Description
Catalog Number:
AG0054II
Chemical Name:
Benzoic acid, 2-hydroxysulfo-, 1-butyl ester
CAS Number:
799272-45-0
Molecular Formula:
C11H14O6S
Molecular Weight:
274.2903
IUPAC Name:
3-butoxycarbonyl-2-hydroxybenzenesulfonic acid
InChI:
InChI=1S/C11H14O6S/c1-2-3-7-17-11(13)8-5-4-6-9(10(8)12)18(14,15)16/h4-6,12H,2-3,7H2,1H3,(H,14,15,16)
InChI Key:
FAVQAVNBSAAIBH-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)c1cccc(c1O)S(=O)(=O)O
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.051g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
274.287g/mol
Monoisotopic Mass:
274.051g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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