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77005-28-8 | 4H-1-Benzopyran-2-carboxylicacid, 5-[2-hydroxy-3-(methylthio)propoxy]-4-oxo-
CAS No: 77005-28-8 Catalog No: AG005EQI MDL No:
Product Description
Catalog Number:
AG005EQI
Chemical Name:
4H-1-Benzopyran-2-carboxylicacid, 5-[2-hydroxy-3-(methylthio)propoxy]-4-oxo-
CAS Number:
77005-28-8
Molecular Formula:
C14H14O6S
Molecular Weight:
310.3224
IUPAC Name:
5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylic acid
InChI:
InChI=1S/C14H14O6S/c1-21-7-8(15)6-19-10-3-2-4-11-13(10)9(16)5-12(20-11)14(17)18/h2-5,8,15H,6-7H2,1H3,(H,17,18)
InChI Key:
CMPCNRFIRDPVAN-UHFFFAOYSA-N
SMILES:
CSCC(COc1cccc2c1c(=O)cc(o2)C(=O)O)O
Properties
Complexity:
435
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.051g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
310.32g/mol
Monoisotopic Mass:
310.051g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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